An ab initio study of the electronic properties of the ferroelectric heterostructure In2Se3/Bi2Se3

Abstract Using ab initio calculations, we have investigated the electronic properties of the bidimensional ferroelectric heterostructure In2Se3/Bi2Se3. Depending on the direction of the polarization vector of the In2Se3 layer, we found that the In2Se3/Bi2Se3 heterostructure can have either a direct or an indirect bandgap, with values of 0.67 or 1.00 eV obtained with the GW approximation. Also this material presents a type II band alignment and appears to be a promising system for electron-hole separation. Finally, we found that an external electric field can be used to control not only the electronic gap but also the band offsets and the type of band alignment, which is very promising for certain applications in electronic and optoelectronic.