Large Rashba spin splittings in bulk and monolayer of BiAs

There is great interest in developing new materials with Rashba split bands near the Fermi level for spintronics. Here, using first-principles calculations, we predict BiAs as a semiconductor with large Rashba splitting in bulk and monolayer forms. Bulk BiAs has a layered crystal structure with two atoms in a rhombohedral primitive cell, derived from the structure of the parent Bi and As elemental phases. It is a narrow band gap semiconductor, and it shows a combination of Rashba and Dresselhaus spin splitting with a characteristic spin texture around the L point in the Brillouin zone of the hexagonal conventional unit cell. It has sizable Rashba energies and Rashba coupling constants in the valence and conduction bands at the band edges. The 2D monolayer of BiAs has a much larger band gap at Γ, with a circular spin texture characteristic of a pure Rashba effect. The Rashba energy and Rashba coupling constant of monolayer BiAs are large compared to other known 2D materials and rapidly increase under biaxial tensile strain.. Authors: Zubair, Muhammad [Univ. of Delaware, Newark, DE (United States)] (ORCID:000900092399665X); Evangelista, Igor [Univ. of Delaware, Newark, DE (United States)] (ORCID:0000000324029484); Khalid, Shoaib [Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)] (ORCID:0000000338063827); Medasani, Bharat [Princeton Plasma Physics Laboratory (PPPL), Princeton, NJ (United States)] (ORCID:0000000220734162); Janotti, Anderson [Univ. of Delaware, Newark, DE (United States)] (ORCID:0000000203582101). DOE Contract: AC02-09CH11466. Subjects: 36 MATERIALS SCIENCE; electronic structure; spin-orbit coupling; spintronics