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Title: First-principles study on electronic and optical properties of Cu{sub 2}ZnSiV I{sub 4} (VI=S, Se, and Te) quaternary semiconductors

Abstract

The electronic and optical properties of Cu{sub 2}ZnSiS{sub 4}, Cu{sub 2}ZnSiSe{sub 4} and Cu{sub 2}ZnSiTe{sub 4} in kesterite and stannite structures are systematically studied using first-principles calculations. Crystal field splitting, optical transitions, p-d bonding, and anti-bonding overlapping are analyzed. The physical and chemical trends in these properties are investigated with respect to the crystal structure and anion atomic number. The optical spectra, such as dielectric function, refractive index, reflectivity and absorption coefficient are explored in a broad range of energy. A good agreement between the calculated results and experimental data is obtained.

Authors:
; ;  [1];  [2];  [3]
  1. Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094 (China)
  2. Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013 (China)
  3. Department of Physics, New Jersey Institute of Technology, Newark, NJ 07102 (United States)
Publication Date:
OSTI Identifier:
22488572
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 5; Journal Issue: 5; Other Information: (c) 2015 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION; ANIONS; ATOMIC NUMBER; BONDING; CRYSTAL FIELD; CRYSTAL STRUCTURE; DIELECTRIC MATERIALS; EXPERIMENTAL DATA; REFLECTIVITY; REFRACTIVE INDEX; SEMICONDUCTOR MATERIALS; SPECTRA

Citation Formats

Zhang, Xuebiao, Lu, Ruifeng, E-mail: rflu@njust.edu.cn, Deng, Kaiming, E-mail: kmdeng@njust.edu.cn, Rao, Dewei, and Chen, Dongguo, E-mail: dc74@njit.edu. First-principles study on electronic and optical properties of Cu{sub 2}ZnSiV I{sub 4} (VI=S, Se, and Te) quaternary semiconductors. United States: N. p., 2015. Web. doi:10.1063/1.4920936.
Zhang, Xuebiao, Lu, Ruifeng, E-mail: rflu@njust.edu.cn, Deng, Kaiming, E-mail: kmdeng@njust.edu.cn, Rao, Dewei, & Chen, Dongguo, E-mail: dc74@njit.edu. First-principles study on electronic and optical properties of Cu{sub 2}ZnSiV I{sub 4} (VI=S, Se, and Te) quaternary semiconductors. United States. doi:10.1063/1.4920936.
Zhang, Xuebiao, Lu, Ruifeng, E-mail: rflu@njust.edu.cn, Deng, Kaiming, E-mail: kmdeng@njust.edu.cn, Rao, Dewei, and Chen, Dongguo, E-mail: dc74@njit.edu. Fri . "First-principles study on electronic and optical properties of Cu{sub 2}ZnSiV I{sub 4} (VI=S, Se, and Te) quaternary semiconductors". United States. doi:10.1063/1.4920936.
@article{osti_22488572,
title = {First-principles study on electronic and optical properties of Cu{sub 2}ZnSiV I{sub 4} (VI=S, Se, and Te) quaternary semiconductors},
author = {Zhang, Xuebiao and Lu, Ruifeng, E-mail: rflu@njust.edu.cn and Deng, Kaiming, E-mail: kmdeng@njust.edu.cn and Rao, Dewei and Chen, Dongguo, E-mail: dc74@njit.edu},
abstractNote = {The electronic and optical properties of Cu{sub 2}ZnSiS{sub 4}, Cu{sub 2}ZnSiSe{sub 4} and Cu{sub 2}ZnSiTe{sub 4} in kesterite and stannite structures are systematically studied using first-principles calculations. Crystal field splitting, optical transitions, p-d bonding, and anti-bonding overlapping are analyzed. The physical and chemical trends in these properties are investigated with respect to the crystal structure and anion atomic number. The optical spectra, such as dielectric function, refractive index, reflectivity and absorption coefficient are explored in a broad range of energy. A good agreement between the calculated results and experimental data is obtained.},
doi = {10.1063/1.4920936},
journal = {AIP Advances},
issn = {2158-3226},
number = 5,
volume = 5,
place = {United States},
year = {2015},
month = {5}
}