Investigations of physical properties of lithium-based chalcopyrite semiconductors: non-toxic materials for photovoltaic applications

IF 0.9 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY
J. Kumari, C. Singh, R. Agrawal, B. L. Choudhary, A. Verma
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引用次数: 0

Abstract

The ab-initio calculations have been executed for structural, electronic and optical properties of LiAlTe2, LiGaTe2 and LiInTe2 chalcopyrite structured solids and these calculations are grounded on the principle of density functional theory employed into the full potential augmented plane wave method. The computed lattice constants oscillating from a = 6.257 Å to 6.450 Å and c = 12.044 Å to 12.256 Å for LiXTe2 (X=Al, Ga and In) and also these values consistent with experimentally existed lattice constants. From the study of electronic band-gap, it confirms that these compounds are good semiconductors with direct band-gaps from 2.22 eV, 1.48 eV and 1.61 eV for LiXTe2 (X=Al, Ga and In). The result of optical properties confirms that these chalcopyrite semiconductors can be the fortunate compounds for the photovoltaic applications.
锂基黄铜矿半导体物理性能的研究:用于光伏应用的无毒材料
基于密度泛函理论的全势增广平面波法原理,对LiAlTe2、LiGaTe2和LiInTe2黄铜矿结构固体的结构、电子和光学性质进行了从头算。计算得到LiXTe2 (X=Al, Ga和In)的晶格常数在a = 6.257 Å ~ 6.450 Å和c = 12.044 Å ~ 12.256 Å之间振荡,这些值与实验存在的晶格常数一致。通过电子带隙的研究,证实了这些化合物对于LiXTe2 (X=Al, Ga和In)具有2.22 eV, 1.48 eV和1.61 eV的直接带隙,是良好的半导体材料。光学性质的结果证实了这些黄铜矿半导体可以成为光伏应用的幸运化合物。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of Optoelectronic and Biomedical Materials
Journal of Optoelectronic and Biomedical Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
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