Study of structural and electronic properties of (ZnSeZB)m/(ZnSeWZ)n superlattices based on HSE hybrid functional

Using first-principles method, we studied systematically the structural and electronic properties of ZB/WZ superlattices of ZnSe. The band offsets are calculated by Heyd–Scuseria–Ernzerhof (HSE) hybrid functional which can give a good prediction on the relative band positions. The band alignment at ZB/WZ interface is found to be type-II with holes localized in wurtzite region and electrons in zinc-blende region, which is suitable for optoelectronic and solar energy conversion. The origin of type-II character and the carrier localization are investigated in detail.