Band parameters of phosphorene

4th International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Lew Yan Voon, L.C.^1 ; Wang, J.^2 ; Zhang, Y.^2 ; Willatzen, M.^3

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

关键词: Band parameters;    Brillouin zones;    Direct band gap;    Effective-mass theory;    First-principles theory;    Generalized gradient approximations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/633/1/012042/pdf
DOI  :  10.1088/1742-6596/633/1/012042

来源: IOP

【 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.