Abstract
The combined effect of alloying and biaxial strain on atomic structure, as well as electronic and optical properties of FeS2 was first examined by the first-principles calculation. By allaying with Zn, our results show that the band gap of Fe1-xZnxS2 alloy increases firstly and then decreases with increasing Zn concentration, the maximum enlargement of band gap is ∼0.1 eV. The left shift of the absorption threshold enhances the overall optical absorptivity. By imposing biaxial strain on the Zn-doped FeS2, the band gap decreases under compressive strain, but increases from 0.95 eV to 1.14 eV under 5% tensile strain. More specially, strain widens the band gap of Zn-doped FeS2 by ∼0.19 eV, and the overall optical absorptivity is further enhanced by the combination of strain and Zn-doping. With the increase of the band gap by ∼0.29 eV and the high optical absorptivity, FeS2 is a more promising material for photovoltaic applications.
Original language | English |
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Pages (from-to) | 43-48 |
Number of pages | 6 |
Journal | Journal of Alloys and Compounds |
Volume | 629 |
DOIs | |
State | Published - 25 Apr 2015 |
Keywords
- Biaxial strain
- Electronic structure
- First-principles
- Optical properties
- Zn-doped FeS