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首页> 外文期刊>Optical Materials >A theoretical and experimental study of the valence-band electronic structure and optical constants of quaternary copper mercury tin sulfide, Cu_2HgSnS_4, a potential material for optoelectronics and solar cells
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A theoretical and experimental study of the valence-band electronic structure and optical constants of quaternary copper mercury tin sulfide, Cu_2HgSnS_4, a potential material for optoelectronics and solar cells

机译：季铜汞锡硫化物Cu_2HgSnS_4的价带电子结构和光学常数的理论和实验研究，其是光电子和太阳能电池的潜在材料

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摘要

Experimental and theoretical studies on the electronic-band structure and optical constants are made for the first time for quaternary copper mercury tin sulfide, Cu2HgSnS4. The present X-ray photoelectron spectroscopy studies reveal low hygroscopicity of Cu2HgSnS4 alloy surface and its sensitivity to 3 keV Ar+-ion irradiation that decreases substantially the content of mercury atoms in topmost analyzing layers. Performed within density functional theory (OFT) the present band-structure calculations show that the best coincidence with the experiment is derived when the computational procedure is made employing for exchange correlation potential modified Becke-Johnson functional and also including Hubbard parameter U and spin-orbit coupling. The present DFT calculations indicate that S 3p states are the main contributors to the broad region of the valence band of Cu2HgSnS4 (in the central and upper portions of the band), while in its lower part contributions of Hg 6s and Sn 5s states prevail and Hg 5d states dominate at its bottom. A conduction band bottom is formed due to contributions of unoccupied Sn 5s states with also substantial input of unoccupied S 3p and Hg 6s states too. The DFT calculations allow for concluding that the Cu2HgSnS4 compound is a direct bandgap semiconductor with valence band maximum and conduction band minimum positioned at Gamma point. The calculations indicate that Cu2HgSnS4 is a very prospective material for application in optoelectronic devices and absorber layers of thin films solar cells.
机译：首次对季铵化铜汞锡Cu2HgSnS4的电子能带结构和光学常数进行了实验和理论研究。目前的X射线光电子能谱研究表明，Cu2HgSnS4合金表面的吸湿性低，并且对3 keV Ar +离子辐射的敏感性大大降低了最顶层分析层中的汞原子含量。在密度泛函理论（OFT）中进行的本带结构计算表明，当采用用于交换相关势修饰的Becke-Johnson泛函且还包括Hubbard参数U和自旋轨道的计算程序进行计算时，得出与实验的最佳一致性耦合。目前的DFT计算表明，S 3p状态是Cu2HgSnS4价带的宽泛区域的主要贡献者（在该带的中部和上部），而在其下部，Hg 6s和Sn 5s态的贡献占主导地位，汞5d态在其底部占主导地位。由于未占用的Sn 5s状态的贡献以及未占用的S 3p和Hg 6s状态的大量输入，也形成了导带底部。 DFT计算可得出结论，Cu2HgSnS4化合物是价带最大值和导带最小值位于Gamma点的直接带隙半导体。计算表明，Cu2HgSnS4是非常有前途的材料，可用于光电器件和薄膜太阳能电池的吸收层。

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  • 来源
    《Optical Materials》 |2019年第10期|109296.1-109296.11|共11页
  • 作者

    Vu Tuan V.; Lavrentyev A. A.; Gabrelian B. V; Tong Hien D.; Tkach V. A.; Parasyuk O. V; Khyzhun O. Y.;

  • 作者单位

    Ton Duc Thang Univ Inst Computat Sci Div Computat Phys Ho Chi Minh City Vietnam|Ton Duc Thang Univ Fac Elect & Elect Engn Ho Chi Minh City Vietnam;

    Dept Elect Engn & Elect 1 Gagarin Sq Rostov Na Donu 344010 Russia;

    Don State Tech Univ Dept Computat Tech & Automated Syst Software 1 Gagarin Sq Rostov Na Donu 344010 Russia;

    Vietnamese German Univ Fac Engn Thu Dau Mot City Binh Duong Prov Vietnam;

    Natl Acad Sci Ukraine Frantsevych Inst Problems Mat Sci 3 Krzhyzhanivsky St UA-03142 Kiev Ukraine;

    Lesya Ukrainka Eastern European Natl Univ Dept Inorgan & Phys Chem 13 Voli Ave UA-43025 Lutsk Ukraine;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Electronic structure; XPS; Semiconductors; First-principles calculations; Optical properties; Optical materials;

    机译：电子结构;XPS;半导体;第一性原理计算;光学性质;光学材料;

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