Open AccessElectronic band structures of group-V two-dimensional materials
Author(s) -
Nuning Anugrah Putri Namari,
Mineo Saito
Publication year - 2019
Publication title -
japanese journal of applied physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.487
H-Index - 129
eISSN - 1347-4065
pISSN - 0021-4922
DOI - 10.7567/1347-4065/ab19a1
Subject(s) - phosphorene , brillouin zone , atom (system on chip) , band gap , density functional theory , group (periodic table) , electronic band structure , condensed matter physics , materials science , electronic structure , symmetry (geometry) , physics , geometry , quantum mechanics , mathematics , computer science , embedded system
We systematically study the electronic properties of two-dimensional group-V materials, i.e. phosphorene, arsenene, antimonene, and bismuthene. The density functional calculations are performed using generalized gradient approximation. We first clarify that the α structure is the most stable in the cases of phosphorene and bismuthene and the β structure is the most stable in the cases of arsenene and antimonene. We next analyze the band structures based on group theory. As a result, we find that all the bands are doubly degenerated at the boundaries of the first Brillouin zone in the α structures and the degeneracies are due to the symmetry of the materials. The band gaps of the β structures are found to be larger than those of the α structures. This tendency in the band gaps is explained based on the fact that the band gap increases as the sp hybridization becomes large. We find that buckling occurs in the α structures of antimonene and bismuthene due to the electron transfer from the higher atom to the lower atom.