Strain effects on the electronic structure of ZnSnP<inf>2</inf>via modified Becke-Johnson exchange potential

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Journal Article
Physics Letters, Section A: General, Atomic and Solid State Physics, 2015, 379 (5), pp. 427 - 430
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© 2014 Elsevier B.V. ZnSnP 2 is a promising photovoltaic absorber material with a direct band gap of 1.68 eV, further reducing the band gap of ZnSnP 2 that can achieve higher photovoltaic conversion efficiency. To achieve this target, the influence of biaxial in-plane strain (±3%) on the band gap, hole effective mass and optical properties of ZnSnP 2 were investigated by first-principles calculations via Modified Becke-Johnson exchange potential. The results indicate that the biaxial tensile strain can reduce the band gap of ZnSnP 2 from 1.3 eV to 1.0 eV and enhance the absorption of visible light of c-axis direction, while the biaxial compress strain increases the band gap of ZnSnP 2 slightly. This research provides an alternative approach to tune the band gap of ZnSnP 2 by strains. The variation of the band gap under different strains is determined by the highest-energy valance band state, and it can be explained by the redistribution of electrons under different strain.
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