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
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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 |
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