First principles study on thickness dependent structural and electronic properties unveiling the growth and stability of 2D layered II–VI semiconducting compounds

Abstract

hybridized bilayers, which comprise an X-Zn(Cd)-Zn(Cd)-X structural arrangement, are energetically stable until certain thicknesses of the slabs. Both 2D layered MO and MX systems are electronically insulating in nature. When increasing the number of layers in these systems, the band gap decreases due to the widening of the energy bands. Our calculations further confirmed that all of these 2D systems possess structural, elastic, and lattice dynamical stabilities, depicting their compatibility in optoelectronics and photovoltaic applications, as confirmed by their effective mass and mobility.