• 文献标题:   Study on graphene-like monolayer ZnS1-xOx: structural and optoelectronic properties
  • 文献类型:   Article
  • 作  者:   BOUGUERRA K, AKSAS A, GUEDDIM A, ZERROUG S, BOUARISSA N
  • 作者关键词:   zns1xox monolayer, electronic propertie, optical propertie, mbjgga approach
  • 出版物名称:   THEORETICAL CHEMISTRY ACCOUNTS
  • ISSN:   1432-881X EI 1432-2234
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1007/s00214-021-02858-2
  • 出版年:   2021

▎ 摘  要

In the present work, we have investigated the structural, electronic and optical features of ZnS1-xOx graphene-like monolayer's for different x values compositions (0, 0.25, 0.5, 0.75 and 1) using the modified Becke-Johnson approach calculations within the framework of the density functional theory (DFT). The lattice parameter has been determined and found to deviate from Vegard's law for the ZnS1-xOx monolayer. The electronic band structure has been explored where the band gap energy has been found to be non-zero and direct in nature. This makes our material useful for optoelectronic devices. Besides, the optical spectra of the real and imaginary parts of the dielectric function along with the refractive index have all been addressed and found to be in good accordance with previous works reported for ZnS and ZnO monolayer's.