Density Functional Theory Studies of the Structural and Electronic Properties of Germanium Nanosheets

作者：Anota E Chigo^*; Bautista Hernandez A; Castro Miguel; Cocoletzi Gregorio H

来源：Journal of Computational and Theoretical Nanoscience, 2013, 10(9): 2264-2268.

DOI：10.1166/jctn.2013.3196

• DFT Theory
• CnHm Cluster
• Point Defects
• Doping

Ab-initio calculations, based on the density functional theory, have been performed to investigate the electronic and atomic structures of defects free hexagonal germanium (h-Ge) and germanium (d-Ge) nanosheets with Stone-Wales defects type. The exchange-correlation energies are treated according to the Perdew-Wang (PW) and Perdew-Burke-Ernzerhof (PBE) functionals. Nanosheets are represented by CnHm clusters in the armchair configuration. We investigate the doping effects when a Ga replaces a Ge. The atomic structure of both d-Ge doped free and doped sheets displayed corrugation with a concavity similar to that exhibited by silicene and graphene. In addition systems are ionic with semimetal electronic behavior. It is worthwhile mentioning that the modified by doping sheets show changes in the polarity, nevertheless the sennimetal behavior remains.

• 出版日期2013-9