First-principles study of physical properties of Zn1-xCdxTe, Zn1-xHgxTe, and Cd1-xHgxTe ternary alloys

被引：1
作者：
Liu, Diwen [1 ]
Zeng, Hongyan [1 ]
Sa, Rongjian [2 ]
机构：
[1] Pingxiang Univ, Sch Mat & Chem Engn, Pingxiang 337055, Peoples R China
[2] Minjiang Univ, Coll Mat & Chem Engn, Fuzhou 350108, Peoples R China
来源：
CHEMICAL PHYSICS | 2023年 / 565卷
关键词：
II -VI semiconductors; Alloys; Stability; Band gap; Optical properties; OPTICAL CHARACTERISTICS; ELECTRONIC-PROPERTIES; AB-INITIO; EFFICIENCY; FILMS;
D O I：
10.1016/j.chemphys.2022.111755
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The structural parameters, dynamic stability, electronic, and optical properties of Zn1-xCdxTe, Zn1-xHgxTe, and Cd1-xHgxTe ternary alloys are systematically studied. The dynamic stability is verified for these ternary alloys. The direct electronic transition is allowed at the Gamma point for all compounds. The band gap energy is drastically decreased from ZnTe to HgTe. The band gap can be varied in the wide range of 0-2 eV through alloy engineering. Several novel compounds show suitable band gaps (1.3-1.6 eV) and good carrier mobility for potential optoelectronic applications. The optical properties are compared in the visible region, and an improvement of the absorption coefficient is found for both Zn0.75Hg0.25Te and Cd0.75Hg0.25Te. This study will help in discovering desired materials with low toxicity and high efficiency in solar cells.
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页数：6
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