期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 74, 期 5, 页码 729-736出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2013.01.013
关键词
Electronic materials; Semiconductors; Ab initio calculations; Electronic structure; Crystal structure
资金
- National Science Foundation (NSF)
- Louisiana Board of Regents, through LASiGMA [EPS-1003897, NSF (2010-15)-RII-SUBR]
- NSF [HRD-1002541]
- US Department of Energy-National Nuclear Security Administration (NNSA) [DE-NA0001861]
- NASA, through the Louisiana Space Consortium (LaSPACE) [5-27316]
- Louisiana Optical Network Initiative (LONI) at Southern University and A&M College in Baton Rouge (SUBR)
- Direct For Education and Human Resources
- Division Of Human Resource Development [1002541] Funding Source: National Science Foundation
- Office Of The Director
- EPSCoR [1003897] Funding Source: National Science Foundation
We report calculated, electronic properties of wurtzite zinc oxide (w-ZnO). We solved self-consistently the two inherently coupled equations of density functional theory (DFT), following the Bagayoko, Zhao, and Williams (BZW) method as enhanced by the work of Ekuma and Franklin (BZW-EF). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Most of the calculated, electronic properties of w-ZnO are in excellent agreement with experiment, including our zero temperature band gap of 3.39 eV and the electron effective mass. The doubly self-consistent approach utilized in this work points to the ability of theory to predict accurately key properties of semiconductors and hence to inform and to guide the design and fabrication of semiconductor-based devices. (C) 2013 Elsevier Ltd. All rights reserved.
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