LAUSR

Abstract The growth of bismuthene on MoTe2 is investigated based on first-principles calculation, systematically. The results show that the buckled bismuthene can be grown on MoTe2 at 300 K and can keep stable at 450 K, of which the weak interlayer interaction is the key factor for the growth of buckled bismuthene. The nucleation of Bi clusters on MoTe2 is further studied, the formation energies of Bi clusters and sheets approach a same saturation gradually, implying the Bi sheets can adsorbed on MoTe2 steadily. In addition, the spontaneous electron-hole separation between bismuthene and MoTe2 indicates its potential in photoelectric devices. Besides, we also study the electronic properties of three grain boundary defects in bismuthene, they act as quasi-one-dimensional semiconductor. The carrier transport is suppressed or not depending on the geometric structures of grain boundary defects. These results provide guidance to design Bi-based devices experimentally.