Journal
PHYSICS LETTERS A
Volume 379, Issue 38, Pages 2384-2387Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2015.07.033
Keywords
First-principles calculation; Two dimensional gas; Superlattice
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Funding
- National Basic Research Program of China [2013CB922303]
- Shandong Provincial Natural Science Foundation [ZR2013AM024]
- National Natural Science Foundation of China [21273132]
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By applying the on-site Coulomb interaction corrections on the anion:2p and the cation:3d electrons, we find that the GGA + U approach can completely compensate the underestimation of band gap of ZnO and GaN, two wide band gap semiconductors. Based on such approach, we investigate the electronic structure of ZnO/GaN (0001) heterostructure, particularly for the two dimensional electron gas formed near the polar interface. The polarization difference between ZnO and GaN induces the surface charge, resulting in the accumulation of band electrons on the N-polar interface. (C) 2015 Elsevier B.V. All rights reserved.
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