Effects of strain on electronic properties of monolayer α-Fe2O3

Abstract Density functional theory was employed to study the strain-induced modification of electronic properties of advanced monolayer α-Fe 2 O 3 for the first time. Theoretical results indicated that there was obvious dependency of band structure on strain. The band gap modulation could reach up to −29.0% for 7% compressive strain and to 10.6% for 7% tensile strain. The analytical results of fat-band structures demonstrated that the considerable modulation range of band gaps was mainly caused by the Fe- dz 2 orbital.