Based on first-principles calculations, we comprehensively investigate the geometric structure, electronic and optical properties of the MoTe2/SnC Van der Waals heterostructure (vdWH). Six distinct stacking configurations of the MoTe2/SnC vdWH are constructed based on various alignment methods. A3 configuration behaves Type-I band alignment, while the other five configurations show Type-II alignment. The most stable B2 configuration exhibits Type-II band alignment with a direct band gap of 0.85 eV. Biaxial strain and electric fields induce the transition from direct to indirect bandgap semiconductors, and enable rapid conversion from Type-II to Type-I band alignment. The heterostructure achieves a peak optical absorption coefficient of 24%.Both the absorption intensity and spectral absorption range can be effectively tuned by applying biaxial strain and electric fields. The theoretical power conversion efficiency (PCE) is up to 13.10%. The MoTe2/SnC vdWH should be a good platform for the design and fabrication of the newly high-performance optoelectronic devices.
Li et al. (Fri,) studied this question.