Epitaxial angle of MoS₂ grown on h-BN: A first principle and machine learning study

We will report our density functional theory and machine learning study of the epaxial angle of MoS₂ grown on h-BN. We will show that the preferred epitaxial angle is zero degree. Interestingly, in the lowest energy alignment, the lattice mismatch between MoS₂ and h-BN supercells is not zero. Instead, the MoS₂ is found to be slightly larger than BN with a mismatch of about -0.01 %. The dimension of supercell is 72.78 Å. The small mismatch suggests that the resultant MoS₂/h-BN is not completely flat but does not experience any significant surface corrugation. The negative mismatch suggests that larger dimension of MoS₂ is for accommodating a small corrugation of the MoS₂ layer.