• 文献标题:   First-principles calculation of electronic and optical properties of graphene like ZnO (G-ZnO)
  • 文献类型:   Article
  • 作  者:   FAROOQ R, MAHMOOD T, ANWAR AW, ABBASI GN
  • 作者关键词:   graphene like zno, density functional theory, band gap, total density of state, hubbard parameter, dielectric constant
  • 出版物名称:   SUPERLATTICES MICROSTRUCTURES
  • ISSN:   0749-6036
  • 通讯作者地址:   Univ Punjab
  • 被引频次:   5
  • DOI:   10.1016/j.spmi.2015.12.017
  • 出版年:   2016

▎ 摘  要

Semiconductor metal oxides are favorable for their exotic properties like wide band gap, transparency, enhanced charge mobility, and strong luminescence at room temperature. These properties have put metal oxides under limelight, especially ZnO has earned a renowned position in emanate industry for transparent electrodes, electronics, super capacitors, photo-voltaic cells, gas-sensors, and many more. ZnO is not only environmental friendly but also a highly stable and cheap photo catalytic source naturally available in high abundance. First principles calculation is performed to study optoelectronic properties of ZnO. Geometry optimization of graphene like ZnO (G-ZnO) is preformed using generalized gradient approximation along with hybrid functional (GGA-PBE and GGA-PBE + U) to calculate various structural and electronic parameters of G-ZnO. Employing Hubbard (U) parameter improved band gap and c/a ratio calculation as 1.245 eV and 1.613 respectively; also dielectric constant is calculated as 4.58 (U = 15 eV) which is in accordance with the available experimental data. (C) 2015 Elsevier Ltd. All rights reserved.