Thermal and electronic properties of twisted bilayer ZnO

We consider the bilayer structure of graphene-like ZnO. Bilayer ZnO is created by placing the Zn(O) atom on top of the O(Zn) atom which was predicted to be the most favorable stacked structure, with the cohesive energy slightly larger than the monolayer ZnO. We employ ab initio results to optimize the parameters of the Stillinger-Weber potential to describe the structural and vibrational properties of monolayer ZnO. Kolmogorov-Crespi potential is optimized to describe the interlayer interaction in experimentally observed bilayer ZnO. The optimized sets of interatomic potentials are used to investigate the twist angle dependent electronic properties ans thermal conductivity.