Structural, electronic, and optical properties of ZnO:ZnSnN2 compounds for optoelectronics and photocatalyst applications

摘要

Semiconductors with suitable band gap are highly desirable for the applications in optoelectronic and energy conversion devices. In this work, using the recently developed strongly constrained and appropriately normed (SCAN) density functional calculations in conjunction with hybrid functional, we investigate the structural, electronic, and optical properties of earth abundant element based ZnO:ZnSnN2 compounds formed through alloying. The proposed ZnO:ZnSnN2 compounds in the low energy configurations possess band gaps of 2.28 eV-2.52 eV. The decrease in band gap compared to ZnO is mainly attributed to the p-d repulsion between N 2p+O 2p and Zn 3d electrons that lifts the top of valence band. For the ZnO:ZnSnN2 compounds studied the band edges straddle the water redox potentials and the absorption onsets lie in the visible light range. Our studies are helpful for ZnO:ZnSnN2 compounds' experimental synthesis and future application in optoelectronics and photocatalyst. (C) 2020 Elsevier B.V. All rights reserved.