Cu2CdSnS4电子结构与光学性质的第一性原理计算
First-Principles Calculations of Electronic Structure and Optical Properties of Cu2CdSnS4
DOI: 10.12677/ms.2024.143037, PDF,    科研立项经费支持
作者: 朱汉明：云南开放大学光电与通信工程学院，云南 昆明；康昆勇：西南林业大学材料科学与工程学院，云南 昆明
关键词: Cu2CdSnS4；第一性原理；能带结构；光学性质；Cu2CdSnS4； First-Principles； Band Structure； Optical Properties
摘要: 本文采用基于密度泛函理论(DFT)框架下广义梯度近似(GGA)的PBE平面波超软赝势方法，计算了Cu2CdSnS4四种结构(W-KS、W-ST、KS和ST)的结构性质、能带结构和光学特性。计算结果表明，Cu2CdSnS4的四种结构表现出p型的直接带隙半导体，KS、ST、W-KS和W-ST相的带隙计算值分别为1.1 eV、0.96 eV、1.3 eV和1.0 eV。相比于其他三种结构，KS相结构具有较大的静电常数和吸收系数，有潜力成为薄膜太阳电池的吸收材料。
Abstract: In this paper, the structural properties, band structures, and optical properties of four structures (W-KS, W-ST, KS, and ST) of Cu2CdSnS4 were calculated using the PBE plane wave ultrasoft pseudopotential method based on the Generalized Gradient Approximation (GGA) under the Density Functional Theory (DFT) framework. The calculation results show that the four structures of Cu2CdSnS4 exhibit p-type direct bandgap semiconductors, with bandgap values of 1.1 eV, 0.96 eV, 1.3 eV, and 1.0 eV for KS, ST, W-KS, and W-ST phases, respectively. Compared to the other three structures, the KS phase structure has a larger electrostatic constant and absorption coefficient, which has the potential to become an absorption material for thin film solar cells.
文章引用：朱汉明, 康昆勇. Cu2CdSnS4电子结构与光学性质的第一性原理计算[J]. 材料科学, 2024, 14(3): 312-318. https://doi.org/10.12677/ms.2024.143037

参考文献

[1] Jahan, N., Kabir, H., Taha, H., Hossain, M.K., Rahman, M.M., Bashar, M.S., Amri, A., Hossain, M.A. and Ahmed, F. (2021) A Holistic Approach to Optical Characterizations of Vacuum Deposited Cu2ZnSnS4 Thin Film Coatings for Solar Absorbing Layers. Journal of Alloys and Compounds, 859, Article ID: 157830. [Google Scholar] [CrossRef] 
[2] 孙亚明. Cu2ZnSnS4薄膜太阳能电池吸收层材料的制备和性能研究[D]: [博士学位论文]. 长春: 吉林大学, 2015.
[3] Li, J., Wang, D., Li, X., Zeng, Y. and Zhang, Y. (2018) Cation Substitution in Earth-Abundant Kesterite Photovoltaic Materials. Advanced Science, 5, Article ID: 1700744. [Google Scholar] [CrossRef] [PubMed]
[4] Son, D.H., Kim, S.H., Kim, S.Y., Kim, Y.I., Sim, J.H., Park, S.N., Jeon, D.H., Hwang, D.K., Sung, S.J., Kang, J.K., Yang, K.J. and Kim, D.H. (2019) Effect of Solid-H2S Gas Reactions on CZTSSe Thin Film Growth and Photovoltaic Properties of a 12.62% Efficiency Device. Journal of Materials Chemistry A, 7, 25279-25289. [Google Scholar] [CrossRef] 
[5] Mitzi, D.B., Gunawan, O., Todorov, T.K., Wang, K. and Guha, S. (2011) The Path towards a High-Performance Solution-Processed Kesterite Solar Cell. Solar Energy Materials and Solar Cells, 95, 1421-1436. [Google Scholar] [CrossRef] 
[6] Ibrahim, A., Guchhait, A., Hadke, S., Seng, H.L. and Wong, L.H. (2020) Silver and Potassium Incorporation in Double-Layer Solution-Processed Cu2ZnSnS4 Solar Cell. ACS Applied Energy Materials, 3, Article ID: 10402. [Google Scholar] [CrossRef] 
[7] Zhu, T., Huhn, W.P., Wessler, G.C., Shin, D., Saparov, B., Mitzi, D.B. and Blum, V. (2017) I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics. Chemistry of Materials, 29, 7868-7879. [Google Scholar] [CrossRef] 
[8] Berman, S., Gautam, G.S. and Carter, E.A. (2019) Role of Na and Ca as Isovalent Dopants in Cu2ZnSnS4 Solar Cells. ACS Sustainable Chemistry and Engineering, 7, 5792-5800. [Google Scholar] [CrossRef] 
[9] Xiao, Z., Li, Y., Yao, B., Deng, R., Ding, Z., Wu, T., Yang, G., Li, C., Dong, Z., Liu, L., Zhang, L. and Zhao, H. (2013) Bandgap Engineering of Cu2CdxZn1−xSnS4 Alloy for Photovoltaic Applications: A Complementary Experimental and First-Principles Study. Journal of Applied Physics, 114, Article ID: 183506. [Google Scholar] [CrossRef] 
[10] 李苗苗. Cu(InxGa1−x)Se2和Cu2ZnSnS/Se4太阳能电池薄膜的实验与理论研究[D]: [硕士学位论文]. 新乡: 河南师范大学, 2012.

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