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qvasp

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https://github.com/chaosheng-yiwc/qvasp

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Created 9 months ago · Last pushed 9 months ago
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README.md

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  • Installation and tutorials can be found http://qvasp.com/.

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  <section id="citations">
<h1>Citations<a class="headerlink" href="#citations" title="Link to this heading"></a></h1>
<section id="how-to-cite">
<h2>How to cite<a class="headerlink" href="#how-to-cite" title="Link to this heading"></a></h2>
<div class="admonition important">
<p class="admonition-title">Important</p>
<p>If you find qvasp code useful in your work, you should cite our papers and the appropriate references therein</p>
<p>Wencai Yi∗, Gang Tang∗, Xin Chen, Bingchao Yang, Xiaobing Liu*. qvasp: A flexible toolkit for VASP users in materials simulations. Computer Physics Communications, 2020, 257: 107535. <a class="reference external" href="https://doi.org/10.1016/j.cpc.2020.107535">https://doi.org/10.1016/j.cpc.2020.107535</a></p>
<p>and state in your manuscript/paper that you have used the qvasp program. An appropriate way of acknowledging the use of qvasp in your publications would be, for instance, adding a sentence like</p>
<p>“<strong>We used the qvasp code for post-processing the raw data of VASP calculated data.</strong>”
or
“<strong>The electronic band calculations were performed with density functional theory (DFT) by combining the Vienna ab initio Simulation package (VASP) with post-processing qvasp package.</strong>”</p>
</div>
<div class="highlight-none notranslate"><div class="highlight"><pre><span></span>@article{qvasp,
title = {qvasp: qvasp: A flexible toolkit for VASP users in materials simulations},
journal = {Computer Physics Communications},
volume = {257},
pages = {107535},
year = {2020},
doi = {https://doi.org/10.1016/j.cpc.2020.107535},
author = {Wencai Yi, Gang Tang, Xin Chen, Bingchao Yang, Xiaobing Liu},
}
</pre></div>
</div>
</section>
<section id="cited-publications">
<h2>Cited publications<a class="headerlink" href="#cited-publications" title="Link to this heading"></a></h2>
<p><em>The qvasp program has been cited by more than 150 times (google scholar) since 2020. Many thanks to the authors! Some of them are listed below.</em></p>
<p>2025</p>
<p>[140] D.C. Liang, Q.P. Chen, R.C. Zhang, Q. Xie, M.Y. Zhu, G.B. Liu, Y.T. Wang, Y. Song, Z.J. Zhang, F. Xie, J.C. Liu, Z.C. Xie, X. Yang, N. Tsubaki, Investigating the role of sodium persulfate as a hydroxyl radical initiator in Catalyzing zeolite synthesis from fly ash, Chemical Engineering Journal, 507, 160714. <a class="reference external" href="https://doi.org/10.1016/j.cej.2025.160714">https://doi.org/10.1016/j.cej.2025.160714</a></p>
<p>[139] C.X. Tang, T.F. Bao, S.M. Li, X.J. Li, H. Rao, P. She, J.S. Qin, Rapid Charge Transfer Endowed by Hollow-structured Z-Scheme Heterojunction for Coupling Benzylamine Oxidation With CO2 Reduction, Advanced Functional Materials, 35(7) . <a class="reference external" href="https://doi.org/10.1002/adfm.202415280">https://doi.org/10.1002/adfm.202415280</a></p>
<p>[138] K.A. Asnafarsin, S. Vijayakumar, DFT Inquest on a 3d Transition Metal-Adsorbed Porphyrin Sheet for Spintronic and Optoelectronic Applications, ACS Applied Electronic Materials, 7(8), 3201-3218. <a class="reference external" href="https://doi.org/10.1021/acsaelm.4c02068">https://doi.org/10.1021/acsaelm.4c02068</a></p>
<p>[137] Z.Z. Bai, Z. Zhi, X.Z. Jiang, K.H. Luo, Rational Design of Dual-Atom Catalysts for Electrochemical CO2 Reduction to C1 and C2 Products with High Activity and Selectivity: A Density Functional Theory Study. Industrial &amp; Engineering Chemistry Research, 64(8), 4378-4387. <a class="reference external" href="https://doi.org/10.1021/acs.iecr.4c04831">https://doi.org/10.1021/acs.iecr.4c04831</a></p>
<p>[136] F.M. Lang, X. Wen, J.B. Liu, Y.N. Huang, L.L. Zhang, H.M. Lu, K.Y. Jiang, B.H. Zhang, First-Principles Study on the Electronic Structure and Optical Properties of BiOIO3 Doped with As, Se, and Te, Coatings, 15(1), 111. <a class="reference external" href="https://doi.org/10.3390/coatings15010111">https://doi.org/10.3390/coatings15010111</a></p>
<p>[135] X.P. Wei, J.L. Meng, H.K. Sun, Y.L. Zhang, X. Tao, Adsorption of monolayer penta-CdSe2 by atoms: A first-principles study, Journal of Physics and Chemistry of Solids, 206, 112871. <a class="reference external" href="https://doi.org/10.1016/j.jpcs.2025.112871">https://doi.org/10.1016/j.jpcs.2025.112871</a></p>
<p>[134] H. Liu, J.W. Zhao, T.C. Guo, R.F. Sun, X. Lu, Nanolayered Bismuth Oxyselenide for Field-Effect Transistors and Photodetectors, Acs Applied Nano Materials, 8(8), 4100-4108. <a class="reference external" href="https://doi.org/10.1021/acsanm.4c07065">https://doi.org/10.1021/acsanm.4c07065</a></p>
<p>[133] Y.J. Lv, W.Q. Sun, Q.M. Luo, J.P. Gao, G.S. Gu, F. Ma, Fast screening of high anti-corrosion Ta ternary alloys by machine learning and electron-level descriptors, Materials Chemistry and Physics, 339, 130820. <a class="reference external" href="https://doi.org/10.1016/j.matchemphys.2025.130820">https://doi.org/10.1016/j.matchemphys.2025.130820</a></p>
<p>[132] Y.Z. Mao, T.Y. Wang, F.S. Yin, C.W. Sun, In situ formation of Li3N interlayer enhancing interfacial stability of solid-state lithium batteries, Journal of Colloid and Interface Science, 685, 595-603 . <a class="reference external" href="https://doi.org/10.1016/j.jcis.2025.01.151">https://doi.org/10.1016/j.jcis.2025.01.151</a></p>
<p>[131] B.S. Paul, R. Babarao, S. Kanungo, An ab-initio theoretical investigation on Janus WSeTe for environmental pollutant gas sensing -the effect of Chalcogen vacancies on molecular adsorption and transduction, Surfaces and Interfaces, 66, 106573. <a class="reference external" href="https://doi.org/10.1016/j.surfin.2025.106573">https://doi.org/10.1016/j.surfin.2025.106573</a></p>
<p>[130] X.F. Qi, E.L. Li, Y. Shen, K. Qin, X.Y. Zhao, D.M. Ma, Z. Cui, GaN/HfGe2N4 heterojunction with promising project for photocatalyst and photodetector applications, Surfaces and Interfaces, 58, 105783. <a class="reference external" href="https://doi.org/10.1016/j.surfin.2025.105783">https://doi.org/10.1016/j.surfin.2025.105783</a></p>
<p>[129] X.F. Qi, E.L. Li, Y. Shen, K. Qin, X.Y. Zhao, D.M. Ma, Z. Cui, Study on the photoelectric properties of series heterojunctions based on g-GaN, Chinese Journal of Physics, 95, 890-901. <a class="reference external" href="https://doi.org/10.1016/j.cjph.2025.03.031">https://doi.org/10.1016/j.cjph.2025.03.031</a></p>
<p>[128] S.P. Sun, X.L. Li, Y.H. Sun, N. Wang, B.Y. Huang, X.G. Li, Fabrication of TeNT/TeO2 2heterojunction based sensor for ultrasensitive detection of NO2, Journal of Hazardous Materials, 487, 137229. <a class="reference external" href="https://doi.org/10.1016/j.jhazmat.2025.137229">https://doi.org/10.1016/j.jhazmat.2025.137229</a></p>
<p>[127] S.P. Sun, X.L. Li, N. Wang, B.Y. Huang, X.G. Li, A sensitive ppb-level NO2 sensor based on SnO2 decorated Te nanotubes, Sensors and Actuators B-Chemical, 428, 137238 . <a class="reference external" href="https://doi.org/10.1016/j.snb.2025.137238">https://doi.org/10.1016/j.snb.2025.137238</a></p>
<p>[126] Y.H. Sun, J.W. Cui, S.H. Fu, S.P. Sun, K.H. Qian, Z.X. Luo, D.Y. Han, Rare Earth-Driven Photogenerated Charge Separation in <a class="reference external" href="mailto:SnO2&#37;&#52;&#48;Y2O3">SnO2<span>&#64;</span>Y2O3</a> Heterojunctions for Enhanced H2S Sensing at Room Temperature, Acs Applied Materials &amp; Interfaces, 17(10), 15948-15958 . <a class="reference external" href="https://doi.org/10.1021/acsami.4c19811">https://doi.org/10.1021/acsami.4c19811</a></p>
<p>[125] Z.Z. Bai, X.Z. Jiang, K.H. Luo, Enhanced CO2 electrochemical reduction on single-atom catalysts with optimized environmental, central and axial chemical ambient, Journal of Colloid and Interface Science, 686, 1188-1199. <a class="reference external" href="https://doi.org/10.1016/j.jcis.2025.02.015">https://doi.org/10.1016/j.jcis.2025.02.015</a></p>
<p>[124] Y.L. Tian, Q.Q. Xiao, Q. Xie, Y. Zhu, J.F. Ye, S.S. Lu, The electronic structure, optical and magnetic properties of Cu, Fe, Mn, Ni, and V Doped Bi2WO6 in the visible light region, Physica Scripta, 100(4), 045918. <a class="reference external" href="https://doi.org/10.1088/1402-4896/ad9fb3">https://doi.org/10.1088/1402-4896/ad9fb3</a></p>
<p>[123] A. Vaidyanathan, H. Dua, , U. Sarkar, N. Seriani, B. Chakraborty, Exploring the potential of 2D beryllonitrene as a lithium-ion battery anode: a theoretical study, Physical Chemistry Chemical Physics, 27(14), 6924-6937. <a class="reference external" href="https://doi.org/10.1039/d4cp04634j">https://doi.org/10.1039/d4cp04634j</a></p>
<p>[122] A. Vaidyanathan, V. Wagh, B. Chakraborty, A strain-engineering approach to enhance hydrogen storage in 2D holey graphyne, International Journal of Hydrogen Energy, 125, 266-276. <a class="reference external" href="https://doi.org/10.1016/j.ijhydene.2025.04.010">https://doi.org/10.1016/j.ijhydene.2025.04.010</a></p>
<p>[121] R.C. Wang, W. Ma, Q. Feng, Y.Q. Yuan, C. Geng, S. Xu, Toward Ultra-stable Barrier-free Quantum Dots-Color Conversion Film via Zinc Phenylbutyrate Modification, Acs Applied Materials &amp; Interfaces, 17(12), 18790-18799. <a class="reference external" href="https://doi.org/10.1021/acsami.5c01384">https://doi.org/10.1021/acsami.5c01384</a></p>
<p>[120] Y.Y. Wang, H.P. Zhang, S. Liu, H.M. Zhang, P. Wang, W.C. Yi, Z. Yao, N. Li, X.B. Liu, B.B. Liu, Achieving high-energy-density crown-like polymeric nitrogen cr-N via chelate CeN8 Science China-Chemistry, 68(6), 2433-2440. <a class="reference external" href="https://doi.org/10.1007/s11426-024-2357-5">https://doi.org/10.1007/s11426-024-2357-5</a></p>
<p>[119] J.P. Xi, S.C. Liu, L.J. Deng, Y.G. Yue, Q.D. Li, Effects of vacancy defects on the electronic structure and optical properties of ZnSe and ZnSe:Cr, Applied Optics, 64(10), 2623-2631. https://doi.org/10.1364/ao.551343</p>
<p>[118] Z.X. Wang, J. Zhang, H.Y. Du, Achieving the Sensing Property of Hg0 Molecules on Black Phosphorene Nanosheets Using Anisotropy as a Response Signal, ACS Applied Nano Materials, 8(16), 8417-8423. <a class="reference external" href="https://doi.org/10.1021/acsanm.5c01065">https://doi.org/10.1021/acsanm.5c01065</a></p>
<p>[117] A.H. Xu, S.P. Sun, X.L. Li, N. Wang, X.Y. Wang, H.J. Tao, Y.T. Ma, Z. Zhang, B.Y. Huang, X.G. Li, Ultrasensitive ammonia sensor with excellent humidity resistance based on PANI/SnS2 heterojunction, Journal of Hazardous Materials, 487, 137181. <a class="reference external" href="https://doi.org/10.1016/j.jhazmat.2025.137181">https://doi.org/10.1016/j.jhazmat.2025.137181</a></p>
<p>[116] W.C. Yi, Y.Q. Zhang, G.H. Zhang, X.B. Liu,. CuN10: a high-energy-density pentazolate with an antiferromagnetic state, Physical Chemistry Chemical Physics, 27(11), 5902-5908. <a class="reference external" href="https://doi.org/10.1039/d5cp00456j">https://doi.org/10.1039/d5cp00456j</a></p>
<p>[115] J. Zhao, H.L. Zhang, X.Q. Lu, Z.Y. Wang, Theoretical calculations of CO2 capture and separation by functional groups modified 2D covalent organic framework, Chinese Journal of Inorganic Chemistry, 41(2) . <a class="reference external" href="https://doi.org/10.11862/cjic.20240213">https://doi.org/10.11862/cjic.20240213</a></p>
<p>[114] Z.H. Zhuang, Z.B. Li, X. Long, Y. Feng, R.C. Wang, X. Peng, Z.Y. Cai, Enhancing the mechanical and tribological properties of Mo-Cu composites via three-dimensional hierarchical micro/nano heterostructures induced by Al doping, Journal of Alloys and Compounds, 1021, 179632 . <a class="reference external" href="https://doi.org/10.1016/j.jallcom.2025.179632">https://doi.org/10.1016/j.jallcom.2025.179632</a></p>
<p>2024</p>
<p>[113] H.A. Alburaih, S. Nazir, N.A. Noor, A. Laref, M.M.H.E. Saad, Physical properties of vacancy-ordered double perovskites K2TcZ6 (Z = Cl, Br) for spintronics applications: DFT calculations, Rsc Advances, 14(3), 1822-1832. <a class="reference external" href="https://doi.org/10.1039/d3ra07603b">https://doi.org/10.1039/d3ra07603b</a></p>
<p>[112] Z.Z. Bai, X.Z. Jiang, K.H. Luo, Effects of Electric Field on Chemical Looping Combustion: A DFT Study of CO Oxidation on CuO (111) Surface, Acs Omega, 9(19), 21082-21088. <a class="reference external" href="https://doi.org/10.1021/acsomega.4c00743">https://doi.org/10.1021/acsomega.4c00743</a></p>
<p>[111] M. Gao, W.L. Xiao, L.W. Miao, H. Kong, Z.Q. Yang, W.C. Liang, T.Q. Ao, W.Q. Chen, Work-function-prompted interfacial charge kinetics in hierarchical heterojunction flexible electrode for efficient capacitive deionization, Separation and Purification Technology, 347, 127563. <a class="reference external" href="https://doi.org/10.1016/j.seppur.2024.127563">https://doi.org/10.1016/j.seppur.2024.127563</a></p>
<p>[110] H.Q. Guo, J.W. Zhao, Y. Chen, X.Y. Lu, Y. Yang, C.R. Ding, L.Z. Wu, L. Tan, J.L. Long, G.H. Yang, Y. Tang, N. Tsubaki, X.L. Gu, Mechanistic Insights into Hydrodeoxygenation of Lignin Derivatives over Ni Single Atoms Supported on Mo2C Acs Catalysis, 14(2), 703-717. <a class="reference external" href="https://doi.org/10.1021/acscatal.3c04555">https://doi.org/10.1021/acscatal.3c04555</a></p>
<p>[109] H. Heryanto, A. Ardiansyah, R. Rahmat, D. Tahir, Science Mapping Analysis of Density Functional Theory (DFT) for Material Design: A Review, Jom, 76(8), 4629-4642. <a class="reference external" href="https://doi.org/10.1007/s11837-024-06644-w">https://doi.org/10.1007/s11837-024-06644-w</a></p>
<p>[108] B.Y. Hou, M.J. Lin, Y.H. Wei, X.Y. Lu, S.D. Mi, C. Bao, First-Principles Study on Exsolution of Ni and Ni-M (M = Fe, Co, Cr, Cu) Alloy Nanoparticles in the SrTiO3 Model as the Perovskite Cathode of Solid Oxide Electrolysis Cells, Journal of Physical Chemistry C, 128(7), 2867-2875. <a class="reference external" href="https://doi.org/10.1021/acs.jpcc.3c07287">https://doi.org/10.1021/acs.jpcc.3c07287</a></p>
<p>[107] H.H. Jiao, Y.J. Gao, J.N. Guo, H.Y. Zhang, M.X. Wu, Design tungsten oxides hole transport layers (HTLs) to modify the back interface in all-inorganic carbon-based CsPbBr3 solar cells, Colloids and Surfaces a-Physicochemical and Engineering Aspects, 694, 134162. <a class="reference external" href="https://doi.org/10.1016/j.colsurfa.2024.134162">https://doi.org/10.1016/j.colsurfa.2024.134162</a></p>
<p>[106] B.W. Li, H.R. Shi, Z.Y. Ni, H.F. Zheng, K.H. Chen, Y.T. Yan, H.M. Qi, X. Yu, X.F. Wang, L.M. Fan, Theoretical investigation on enhanced HER electrocatalytic activities of SiC monolayers through nonmetal doping and strain engineering, Crystengcomm, 26(35), 4826-4832. <a class="reference external" href="https://doi.org/10.1039/d4ce00633j">https://doi.org/10.1039/d4ce00633j</a></p>
<p>[105] D.X. Li, C. Liu, D.L. Huang, L. Wu, C.H. Li, W. Guo, Optimizing the d-band center of sub-nanometer Pd-Pt alloy clusters for improved photocatalytic dehalogenation of polyhalogenated biphenyls, Separation and Purification Technology, 342, 126887. <a class="reference external" href="https://doi.org/10.1016/j.seppur.2024.126887">https://doi.org/10.1016/j.seppur.2024.126887</a></p>
<p>[104] K.C. Li, P.J. Hao, Q. Zhang, Y.Z. Wang, J.B. Zhang, S. Dmytro, Y. Zhou, High-entropy MXene Ti3(B0.25C0.25N0.25O0.25)2O2 as anode materials for lithium-ion batteries: Insight from first principles, Materials Today Communications, 38, 108255. <a class="reference external" href="https://doi.org/10.1016/j.mtcomm.2024.108255">https://doi.org/10.1016/j.mtcomm.2024.108255</a></p>
<p>[103] K.C. Li, J.J. Zeng, Y.Z. Wang, J.B. Zhang, Y. Zhou, A first-principles study of the lithium storage properties of transition metal doped TM-Ti2 CO2 (TM=Sc, V, Cr, Mn, Fe, Co, Ni and Cu), Materials Today Communications, 40, 109718. <a class="reference external" href="https://doi.org/10.1016/j.mtcomm.2024.109718">https://doi.org/10.1016/j.mtcomm.2024.109718</a></p>
<p>[102] X.J. Li, L.Y. Jiang, Y.L. Zhou, Q. Yu, Electrochemical CO2 Reduction on Cu-Based Monatomic Alloys: A DFT Study, Langmuir, 40(30), 15580-15587. <a class="reference external" href="https://doi.org/10.1021/acs.langmuir.4c01246">https://doi.org/10.1021/acs.langmuir.4c01246</a></p>
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<p>2022</p>
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<p>[43] X.Y. Cai, W.C. Yi, J. Chen, L.G. Lu, B. Sun, Y.X. Ni, S.A.T. Redfern, H.Y. Wang, Z.F. Chen, Y.Z. Chen, A novel 2D porous C3N2 framework as a promising anode material with ultra-high specific capacity for lithium-ion batteries, Journal of Materials Chemistry A, 10(12), 6551-6559. <a class="reference external" href="https://doi.org/10.1039/d1ta10877h">https://doi.org/10.1039/d1ta10877h</a></p>
<p>[42] W.Y. Ding, Z.H. Xue, J.Y. Li, M.Y. Li, L.L. Bai, Q. Zhou, X. Zhou, Y. Peng, L. Miao, Excited State Properties of Layered Two-Dimensional MSi2N4 (M = Mo, Cr, and W) Materials from First-Principles Calculations, Ecs Journal of Solid State Science and Technology, 11(1),  016001. <a class="reference external" href="https://doi.org/10.1149/2162-8777/ac4c80">https://doi.org/10.1149/2162-8777/ac4c80</a></p>
<p>[41] G. Fei, X. Chen, Y.X. Liu, X.B. Liu, Prediction of ternary superconducting YCH12 using a novel solid hydrogen source under high pressure, Journal of Materials Chemistry C, 10(46), 17594-17601. <a class="reference external" href="https://doi.org/10.1039/d2tc04029h">https://doi.org/10.1039/d2tc04029h</a></p>
<p>[40] G. Fei, S. Duan, Y.F. Cui, Y.X. Liu, X. Chen, X.B. Liu, Double-dome superconductivity in germanium phosphides, Journal of Materials Chemistry C, 10(22), 8617-8624 . <a class="reference external" href="https://doi.org/10.1039/d2tc01461k">https://doi.org/10.1039/d2tc01461k</a></p>
<p>[39] Z.Y. Han, X. Xiao, H.J. Qu, M.L. Hu, C. Au, A. Nashalian, X. Xiao, Y.X. Wang, L. Yang, F.C. Jia, T.M. Wang, Z. Ye, P. Servati, L.J. Huang, Z.J. Zhu, J.G. Tang, J. Chen, Ultrafast and Selective Nanofiltration Enabled by Graphene Oxide Membranes with Unzipped Carbon Nanotube Networks, Acs Applied Materials &amp; Interfaces, 14(1), 1850-1860. <a class="reference external" href="https://doi.org/10.1021/acsami.1c17201">https://doi.org/10.1021/acsami.1c17201</a></p>
<p>[38] E.Y. Hu, W.J. Zhao, Z. Jiang, F. Wang, J. Wang, B. Zhu, P. Lund, Unveiling the role of lithium in cerium oxide based ceramic fuel cells employing lithium compounds as the anode, Physical Chemistry Chemical Physics, 24(38), 23587-23592. <a class="reference external" href="https://doi.org/10.1039/d2cp02445d">https://doi.org/10.1039/d2cp02445d</a></p>
<p>[37] X.X. Jia, J.W. Zhao, W. Zhang, Prof.X.L. Fu, Prof. J.L. Long, Prof.Q. Gu, Z.W. Gao, Single-Atomic Pd Embedded 2D g-C3N4 Homogeneous Catalyst Analogues for Efficient LMCT Induced Full-Visible-Light Photocatalytic Suzuki Coupling, Chemistryselect, 7(40), e202202973. <a class="reference external" href="https://doi.org/10.1002/slct.202202973">https://doi.org/10.1002/slct.202202973</a></p>
<p>[36] X.G. Jiang, T. Yang, G. Fei, W.C. Yi, X.B. Liu, Novel Two-Dimensional ABX3 Dirac Materials: Achieving a High-Speed Strain Sensor via a Self-Doping Effect, Journal of Physical Chemistry Letters, 13(2), 676-685. <a class="reference external" href="https://doi.org/10.1021/acs.jpclett.1c03829">https://doi.org/10.1021/acs.jpclett.1c03829</a></p>
<p>[35] X.G. Jiang, G.H. Zhang, W.C. Yi, T. Yang, X.B. Liu, Penta-BeP2 Monolayer: A Superior Sensor for Detecting Toxic Gases in the Air with Excellent Sensitivity, Selectivity, and Reversibility, Acs Applied Materials &amp; Interfaces, 14(30), 35229-35236. <a class="reference external" href="https://doi.org/10.1021/acsami.2c07482">https://doi.org/10.1021/acsami.2c07482</a></p>
<p>[34] K. Lai,. A First-Principles Workflow for Automated Thermal Conductivity Computation for Thermal Barrier Coatings, McGill University (Canada).
[33] X.L. Li, K. Yuan, J.L. He, H.F. Liu, J.B Zhang, Y. Zhou, First principle study of adsorption and desorption behaviors of NH3 molecule on the TaC (0001) surface, Acta Physica Sinica, 71(1), 017103. <a class="reference external" href="https://doi.org/10.7498/aps.71.20210400">https://doi.org/10.7498/aps.71.20210400</a></p>
<p>[32] Y.S. Li, J.W. Li, L.Y. Wan, J.Y. Li, H. Qu, C. Ding, M.Y. Li, D. Yu, K.D. Fan, H.L. Yao, The First-Principle Study on Tuning Optical Properties of MA2Z4 by Cr Replacement of Mo Atoms in MoSi2N4, Nanomaterials, 12(16), 2822. <a class="reference external" href="https://doi.org/10.3390/nano12162822">https://doi.org/10.3390/nano12162822</a></p>
<p>[31] K. Liao, X.A. Yi, Y.X. Li, Z.J. Huang, Q.Q. Deng, Y.J. Gao, First-Principles Study of Two-Dimensional Layered MoSi2N4 and WSi2N4 for Photocatalytic Water Splitting, Russian Journal of Physical Chemistry A, 96(14), 3283-3289. <a class="reference external" href="https://doi.org/10.1134/s0036024423030159">https://doi.org/10.1134/s0036024423030159</a></p>
<p>[30] B.X. Liu, H.L. Yao, L.Y. Wan, C.J. Liang, Y.S. Li, Z.H. Su, Y.S. Li, The Excited State Calculation of Two-Dimensional MoSi2N4 layered Material Doped with P Respectively for Visible Light Absorption by Gaussian, Ecs Journal of Solid State Science and Technology, 11(7), 073009 . <a class="reference external" href="https://doi.org/10.1149/2162-8777/ac80d2">https://doi.org/10.1149/2162-8777/ac80d2</a></p>
<p>[29] X. Rong, J.L. Han, X.Y. Tian, L.X. Jiang, Z.W. Li, R.B. Xing, L.P. Shen, L. Duan, G.F. Dong, Modification of Indium Tin Oxide Surface with HCl for Source/Drain Electrodes in Organic Thin Film Transistors, Advanced Materials Technologies, 7(7), 2101487. <a class="reference external" href="https://doi.org/10.1002/admt.202101487">https://doi.org/10.1002/admt.202101487</a></p>
<p>[28] Y.H. Sun, T.Y. Hou, S.P. Sun, H.Y. Du, S.H. Fu, J. Wang, Synergistic effects of zeolite and oxygen vacancies in SnO2 for formaldehyde sensing: Molecular simulation insights &amp; experimental verification, Applied Surface Science, 604, 154511 . <a class="reference external" href="https://doi.org/10.1016/j.apsusc.2022.154511">https://doi.org/10.1016/j.apsusc.2022.154511</a></p>
<p>[27] L.L. Xu, W.H. Zhou, W.Q. Liu, X.Y. Xia, G.Y. Liu, T.T. Guo, Z.Y. Hu, Z. Li, S.L. Zhang, Unexpected band gap evolution and high carrier mobility sparked by the orbital variation in two-dimensional GaGeX (X = S, Se, Te), Physica E-Low-Dimensional Systems &amp; Nanostructures, 138, 115112. <a class="reference external" href="https://doi.org/10.1016/j.physe.2021.115112">https://doi.org/10.1016/j.physe.2021.115112</a></p>
<p>[26] T. Yang, Q.M. Wang, Z. Liu, J. Fang, X.L. Chen, X.M. Cheng, Direct tuning of large-gap quantum spin Hall effect in mono transition metal carbide MXenes, Journal of Materials Chemistry A, 10(45), 24238-24246 <a class="reference external" href="https://doi.org/10.1039/d2ta07161d">https://doi.org/10.1039/d2ta07161d</a></p>
<p>[25] K. Yuan, P.J. Hao, X.C. Hu, J.B. Zhang, Y. Zhou, Experimental and computational studies on S-decorated Ti3C2 MXene as anode material in Li-ion batteries, Journal of Materials Science, 57(13), 7001-7011. <a class="reference external" href="https://doi.org/10.1007/s10853-022-06983-6">https://doi.org/10.1007/s10853-022-06983-6</a></p>
<p>[24]Z.R. Zhang, Y.X. Wu, H.Y. Du, Y.H. Sun, S.P. Sun, S.K. Xu, L.Y. Cong, P.C. Sun, Acetone sensing mechanism of Ar/O2 plasma modified indium oxide electrospun fibers: A combined DFT and experimental study, Journal of Alloys and Compounds, 895, 162017. <a class="reference external" href="https://doi.org/10.1016/j.jallcom.2021.162017">https://doi.org/10.1016/j.jallcom.2021.162017</a></p>
<p>[23]Q. Zhou, J. L. Chen, X.Y. Wang, J.S. Liang, Z. Xu, P. Wang, Y.T. Liao, Y. Peng, L. Miao, Theoretical prediction of two-dimensional WSi2N4 materials for photocatalytic water splitting, Journal of Applied Physics, 132(20), 203102. <a class="reference external" href="https://doi.org/10.1063/5.0100449">https://doi.org/10.1063/5.0100449</a></p>
<p>[22] C. Zhu, J.P. Cao, Z. Yang, X.Y. Zhao, W.C. Yi, X.B. Feng, Y.P. Zhao, H.C. Bai, Study on hydrodeoxygenation mechanism of anisole over Ni (111) by first-principles calculation, Molecular Catalysis, 523, 111402. <a class="reference external" href="https://doi.org/10.1016/j.mcat.2021.111402">https://doi.org/10.1016/j.mcat.2021.111402</a></p>
<p>2021
[21] L.J. Ge, H.R. Qiu, H.Z. Li, M.L. Bo, Z.K. Huang, L. Li, C. Yao, Electronic and magnetic properties of twisted silver and palladium nanorods using density functional theory, Chemical Physics Letters, 771, 138549. <a class="reference external" href="https://doi.org/10.1016/j.cplett.2021.138549">https://doi.org/10.1016/j.cplett.2021.138549</a></p>
<p>[20] L. Geng, S. Han, W.C. Yi, S.B. Zhang, C.Y. Shen, H.Y. Lu, Crystal growth and properties characterization of Nd3+:Na5Lu(MoO4)4 for continuous multi-wavelength NIR laser emission, Crystengcomm, 23(41), 7289-7297. https://doi.org/10.1039/d1ce00874a</p>
<p>[19] R. Gu, L. Wang, H.P. Zhu, S.P. Han, Y.R. Bai, X.W. Zhang, B. Li, C.B. Qin, J. Liu, G. Guo, X.T. Shan, G.D. Xiong, J.T. Gao, C.H. He, Z.S. Han, X.Y. Liu, F.Z. Zhao, Engineering and Microscopic Mechanism of Quantum Emitters Induced by Heavy Ions in hBN, Acs Photonics, 8(10), 2912-2922. <a class="reference external" href="https://doi.org/10.1021/acsphotonics.1c00364">https://doi.org/10.1021/acsphotonics.1c00364</a></p>
<p>[18] Y. Huang, X.Z. Zhang, S.D. Sun, First-principles study of crystal structure prediction, electronic, thermodynamic and mechanical properties of Al-Li binary system, Materials Today Communications, 29, 102920. <a class="reference external" href="https://doi.org/10.1016/j.mtcomm.2021.102920">https://doi.org/10.1016/j.mtcomm.2021.102920</a></p>
<p>[17] M. W. Iqbal, M. Asghar, N. A. Noor, H. Ullah, T. Zahid, S. Aftab, A. Mahmood, Analysis of ternary AlGaX2 (X = As, Sb) compounds for opto-electronic and renewable energy devices using density functional theory, Physica Scripta, 96(12),125706. <a class="reference external" href="https://doi.org/10.1088/1402-4896/ac2024">https://doi.org/10.1088/1402-4896/ac2024</a></p>
<p>[16] H.Y. Lu, N. Jiao, B.W. Li, W.C. Yi, P. Zhang, Hydrogenated group IV-V monolayer HAB6: A new type of Dirac material constructed by isoelectronic rule, Applied Surface Science, 554, 149635. <a class="reference external" href="https://doi.org/10.1016/j.apsusc.2021.149635">https://doi.org/10.1016/j.apsusc.2021.149635</a></p>
<p>[15] Z.Y. Pan, B. Liu, B. Wang, Y.C. Liu, T.Y. Si, W.C. Yi, Y.Q. Wu, J.K. Li, B.Q. Cao, Lead-free Cs2SnX6 (X = Cl, Br, I) nanocrystals in mesoporous SiO2 with more stable emission from VIS to NIR light , Chemical Physics Letters, 782, 139023. <a class="reference external" href="https://doi.org/10.1016/j.cplett.2021.139023">https://doi.org/10.1016/j.cplett.2021.139023</a></p>
<p>[14] X.F. Rao, Y.T. Lou, Y. Zhou, J.B. Zhang, S.W. Zhong, First-principles insights into ammonia decomposition on WC (0001) surface terminated by W and C, Applied Surface Science, 566, 150635. <a class="reference external" href="https://doi.org/10.1016/j.apsusc.2021.150635">https://doi.org/10.1016/j.apsusc.2021.150635</a></p>
<p>[13] Z.W. Song, C.H. Wang, G.C. Guo, M.Q Yang, Q. Liang, B. Wang, W.G. Chu, R.Z. Wang, Field emission of GaN nanofilms on Si substrates enhanced by hydrogen plasma treatment , Surface Topography-Metrology and Properties, 9(1), 015014. <a class="reference external" href="https://doi.org/10.1088/2051-672X/abdfba">https://doi.org/10.1088/2051-672X/abdfba</a></p>
<p>[12] Y.H. Sun, S.P. Sun, Y.G. Zheng, Z.R. Zhang, T.Y. Hou, H.Y. Du, J. Wang, The role of oxygen vacancies on SnO2 in improving formaldehyde competitive adsorption: A DFT study with an experimental verification, Applied Surface Science, 570, 151110 <a class="reference external" href="https://doi.org/10.1016/j.apsusc.2021.151110">https://doi.org/10.1016/j.apsusc.2021.151110</a></p>
<p>[11] V. Wang, N. Xu, J.C. Liu, G. Tang, W.T. Geng, VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code, Computer Physics Communications, 267, 108033. <a class="reference external" href="https://doi.org/10.1016/j.cpc.2021.108033">https://doi.org/10.1016/j.cpc.2021.108033</a></p>
<p>[10] X.H. Wu, N.N. Cui, Q.H. Zhang, W.J. Wang, Q.X. Xu, A study on the diffusion properties of oxygen in Al and W-doped λ-Ta2O5, Aip Advances, 11(12), 125302. <a class="reference external" href="https://doi.org/10.1063/5.0064536">https://doi.org/10.1063/5.0064536</a></p>
<p>[9] T. Yang, X.G. Jiang, W.C. Yi, X.M. Cheng, T.X. Cheng, Enhanced fast response to Hg0 by adsorption-induced electronic structure evolution of Ti2C nanosheet, Applied Surface Science, 544, 148925. <a class="reference external" href="https://doi.org/10.1016/j.apsusc.2021.148925">https://doi.org/10.1016/j.apsusc.2021.148925</a></p>
<p>[8] T. Yang, X.G. Jiang, W.C. Yi, , X.M. Cheng, X.B. Liu, Ag-SiC6 monolayer and its analogs: A new class of tunable Dirac cone materials and novel quantum spin Hall insulators, Applied Surface Science, 578, 151986 . <a class="reference external" href="https://doi.org/10.1016/j.apsusc.2021.151986">https://doi.org/10.1016/j.apsusc.2021.151986</a></p>
<p>[7] W.C. Yi, X.G. Jiang, Z.X. Wang, T. Yang, B.C. Yang, X.B. Liu, ABX6 Monolayers: A new Dirac material family containing high Fermi velocities and topological properties, Applied Surface Science, 570, 151237. <a class="reference external" href="https://doi.org/10.1016/j.apsusc.2021.151237">https://doi.org/10.1016/j.apsusc.2021.151237</a></p>
<p>[6] K. Yuan, P.J. Hao, X.L. Li, Y. Zhou, J.B. Zhang, S.W. Zhong, First-principles insights into ammonia decomposition on the MoN(0001) surface, New Journal of Chemistry, 45(34), 15234-15239. <a class="reference external" href="https://doi.org/10.1039/d1nj02421c">https://doi.org/10.1039/d1nj02421c</a></p>
<p>[5]Y.Q. Zhang, C.Y. Yang, G.Y. Feng, Doping non-uniformity influence on the electrical and optical properties of chromium doped zinc selenide, Materials Today Communications, 26, 101946. <a class="reference external" href="https://doi.org/10.1016/j.mtcomm.2020.101946">https://doi.org/10.1016/j.mtcomm.2020.101946</a></p>
<p>[4]Z.R. Zhang, H.Y. Du, W.C. Yi, Y.H. Sun, Y.G. Zheng, Y.X. Wu, S.P. Sun, S.K. Xu, Investigation of Ammonia-sensing Mechanism on Polypyrrole Gas Sensor Based on Experimental and Theoretical Evidence, Sensors and Materials, 33(4), 1443-1454. <a class="reference external" href="https://doi.org/10.18494/sam.2021.3330">https://doi.org/10.18494/sam.2021.3330</a></p>
<p>[3] J.Y. Zhao, C. Wang, Y.R. Li, C.M. Chen, P. Na, Different paths lead to the same destination: The mechanism of photocatalytic oxidation of As(III) by polyoxometalates, Molecular Catalysis, 503. <a class="reference external" href="https://doi.org/10.1016/j.mcat.2021.111421">https://doi.org/10.1016/j.mcat.2021.111421</a></p>
<p>[2] .W. Zhao, L. Xue, Z.J. Niu, L. Huang, Y.D. Hou, Z.Z. Zhang, R.S. Yuan, Z.X. Ding, X.Z. Fu, X. Lu, J.L. Long, Conversion of CO2 to formic acid by integrated all-solar-driven artificial photosynthetic system, Journal of Power Sources, 512, 230532. <a class="reference external" href="https://doi.org/10.1016/j.jpowsour.2021.230532">https://doi.org/10.1016/j.jpowsour.2021.230532</a></p>
<p>2020</p>
<p>[1]Y. Xu, G.P. Liu, S.A. Xing, G.J. Zhao, J.H. Yang, Tuning the mechanical and electronic properties and carrier mobility of phosphorene via family atom doping: a first-principles study, Journal of Materials Chemistry C, 8(42), 14902-14909. <a class="reference external" href="https://doi.org/10.1039/d0tc04024j">https://doi.org/10.1039/d0tc04024j</a></p>
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