Issue 5, 2016

Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

Abstract

The electronic structure and optical properties of Fe-doped SnS2 were investigated using first-principle calculations. The results suggest that Fe-doped SnS2 is a half-metal and its band gap decreases due to the Fe doping, which leads to a red shift in the absorption edges. The enhancement of the absorption efficiency in the low energy region is also observed. Furthermore, the absorption coefficient in the visible region increases monotonically with an increase in Fe doping concentration (0% ≤ x ≤ 12.5%), whereas the intensity of the additional peaks in the infrared region increases with small doping concentrations (less than x = 8.33%) and decreases with heavy doping.

Graphical abstract: Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

Article information

Article type
Paper
Submitted
10 Oct 2015
Accepted
15 Dec 2015
First published
18 Dec 2015

RSC Adv., 2016,6, 3480-3486

Author version available

Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

L. Sun, W. Zhou, Y. Liu, D. Yu, Y. Liang and P. Wu, RSC Adv., 2016, 6, 3480 DOI: 10.1039/C5RA20980C

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