Structural Engineering of Zinc‐Blend/Wurtzite BN Superlattices

Abstract

AbstractBy constructing Zinc‐Blende (ZB)/Wurtzite (WZ) boron nitride (BN) (ZB1‐x/WZx‐BN) superlattices (SLs), their electronic structure and mechanical properties were investigated by first‐principles techniques based on density functional theory. It is found that the band structure is significantly modulated by the ratio of WZ phase in ZB/WZ‐BN SLs. With the increase of WZ ratio, the band gap of SLs decreases and then increases dramatically. More importantly, transformation from type‐I to type‐II band alignment between ZB and WZ can be tuned by adjusting the ratio of WZ to be >0.6. In addition, a universal expression of the band gap is proposed to reveal a nonlinear dependence of the band gap within the structure of SLs as induced by from the interface effect achieved via structural transformation. The elastic constants results revealed that the change of ZB/WZ ratio poses no significant effect on the mechanical properties. The effect of structure modulation on band structure and mechanical properties is significantly important for future engineering of novel semiconductor SLs.