Band parameters of phosphorene
[摘要] Phosphorene is a two-dimensional nanomaterial with a direct band-gap at the Brillouin zone center. In this paper, we present a recently derived effective-mass theory of the band structure in the presence of strain and electric field, based upon group theory. Band parameters for this theory are computed using a first-principles theory based upon the generalized-gradient approximation to the density-functional theory. These parameters and Hamiltonian will be useful for modeling physical properties of phosphorene.
[发布日期] [发布机构] School of Science and Mathematics, Citadel, Charleston; SC, United States^1;Department of Electrical and Computer Engineering, University of North Carolina, Charlotte; NC, United States^2;Department of Photonics Engineering, Technical University of Denmark, Lygnby, Denmark^3
[效力级别] 数学 [学科分类]
[关键词] Band parameters;Brillouin zones;Direct band gap;Effective-mass theory;First-principles theory;Generalized gradient approximations [时效性]
