First-principles study on electronic and optical properties of Cu2ZnSiV I4 (VI=S, Se, and Te) quaternary semiconductors

Xuebiao Zhang; Dewei Rao; Ruifeng Lu; Kaiming Deng; Dongguo Chen

doi:10.1063/1.4920936

AIP Advances (May 2015)

First-principles study on electronic and optical properties of Cu2ZnSiV I4 (VI=S, Se, and Te) quaternary semiconductors

Xuebiao Zhang,
Dewei Rao,
Ruifeng Lu,
Kaiming Deng,
Dongguo Chen

Affiliations

Xuebiao Zhang: Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, PR China
Dewei Rao: Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, China
Ruifeng Lu: Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, PR China
Kaiming Deng: Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, PR China
Dongguo Chen: Department of Physics, New Jersey Institute of Technology, Newark, NJ 07102, USA

DOI: https://doi.org/10.1063/1.4920936
Journal volume & issue: Vol. 5, no. 5
pp. 057111 – 057111-8

Abstract

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The electronic and optical properties of Cu2ZnSiS4, Cu2ZnSiSe4 and Cu2ZnSiTe4 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.

Published in AIP Advances

ISSN: 2158-3226 (Online)
Publisher: AIP Publishing LLC
Country of publisher: United States
LCC subjects: Science: Physics
Website: http://aipadvances.aip.org/

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