• 文献标题:   A Density Functional Theory Study on Graphene Triple Doped with Ga, Ge, P, Si, and Al
  • 文献类型:   Article
  • 作  者:   SERINCAY N, FELLAH MF
  • 作者关键词:   triple doped graphene, element doping, density functional theory, dft
  • 出版物名称:   RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
  • ISSN:   0036-0244 EI 1531-863X
  • 通讯作者地址:  
  • 被引频次:   1
  • DOI:   10.1134/S0036024422140205
  • 出版年:   2022

▎ 摘  要

The basic properties of graphene surfaces doped with Ga, Ge, P, Si, and Al were investigated using DFT (density functional theory). The structural, electrical, chemical and optical properties obtained by doping three elements onto the graphene structures modeled as a single layer were obtained in quantum chemical calculations with the WB97XD/6-31G(d,p) method. The HOMO-LUMO gap value, which expresses its chemical hardness, has decreased in the graphene structures doped with Ga-Ga-Ga, Ge-Ge-Ge, P-P-P, Si-Si-Si, and Al-Al-Al. Increased rigidity in doped graphene structures, increased movement of the system towards a more stable configuration, higher stability of the electronic structure, high chemical reactivity, high chemical potential, low electronegativity value, and high electrical conductivity. Increasing properties of element-doped graphene structures have predicted the structure's use in electronic devices such as transistors, energy storage devices, conductors, and sensors.