Strain engineering on electronic structure, effective mass and charge carrier mobility in monolayer YBr3

Abstract In recent years, two-dimensional materials have significant prospects for applications in nanoelectronic devices due to their unique physical properties. In this paper, the strain effect on the electronic structure, effective mass, and charge carrier mobility of monolayer yttrium bromide (YBr 3 ) is systematically investigated using first-principles calculation based on density functional theory. It is found that the monolayer YBr 3 undergoes energy band gap reduction under the increasing compressive strain. The effective mass and charge carrier mobility can be effectively tuned by the applied compressive strain. Under the uniaxial compressive strain along the zigzag direction, the hole effective mass in the zigzag direction ( m ao1_h ) can decrease from 1.64 m 0 to 0.45 m 0 . In addition, when the uniaxial compressive strain is applied, the electron and hole mobility can up to ∼10 3 cm 2 V −1 s −1 . The present investigations emphasize that monolayer YBr 3 is expected to be a candidate material for the preparation of new high-performance nanoelectronic devices by strain engineering.