Indirect to direct bandgap transition under uniaxial strain in layered ZnO

Rakshit, Bipul ; Mahadevan, Priya (2013) Indirect to direct bandgap transition under uniaxial strain in layered ZnO Applied Physics Letters, 102 (14). Article ID 143116. ISSN 0003-6951

Full text not available from this repository.

Official URL: http://aip.scitation.org/doi/abs/10.1063/1.4801314

Related URL: http://dx.doi.org/10.1063/1.4801314

Abstract

The electronic structure of the α-boron-nitride phase of ZnO has been studied using hybrid functionals as well as local density approximation with Hubbard U (LDA + U) calculations. An indirect bandgap of 3.54 eV has been found in hybrid functional calculations, which transforms to a direct bandgap under uniaxial strain in the c-direction. This behavior also explains the observation of a direct bandgap at the monolayer limit. Similar trends are obtained from LDA + U calculations, and a U value of 8 eV is required to get agreement with experiment for the position of the Zn d-states. Hybrid functional calculations are found to underestimate the position of the Zn d-states in the valence band.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Band Gap; II-VI Semiconductors; Zinc; Valence Bands; Semiconductors
ID Code:102862
Deposited On:02 Feb 2018 03:54
Last Modified:02 Feb 2018 03:54

Repository Staff Only: item control page