Structural and electronic properties of substitutionally doped SnS2/WSe2 hetero-bilayer

Atom doping can efficiently modify the electronic properties of two-dimensional materials by adjusting the crystal structure and electronic states. Based on the density functional theory, we systematically investigate the influence of different doping atoms and different doping types on the structural, electronic, and magnetic properties of SnS2/WSe2 heterostructures. The calculation results indicate that single-atom doping can modify the electronic structure of SnS2/WSe2 heterojunction. The magnetic moments were found in D-SnS2/WSe2 (D = B, N, and Sb) and F–SnS2/WSe2 (FV, Mn, and Ta) heterobilayers. In the case of co-doping, the B–Mn, In–Mn, B–Re, In–Re, N–Mn, and N–Re co-doped SnS2/WSe2 systems transformed from a direct semiconductor to an indirect bandgap semiconductor with the increased bandgap. A wide range of band gaps will provide a promising application of doped SnS2/WSe2-based optoelectronic and magnetic semiconductor devices. •Electronic properties of substitutionally doped SnS2/WSe2 hetero-bilayers are investigated by using DFT-D3 and HSE06.•The single-atom doping can modify the electronic structure of SnS2/WSe2 heterojunction.•Band gaps of SnS2/WSe2 hetero-bilayers could be modulated by substitutionally doping.•The magnetic moments was found in D-SnS2/WSe2 (D = B, N and Sb) and F–SnS2/WSe2 (FV, Mn and Ta) heterobilayers.