Electronic structure, optical and photocatalytic performance of SiC–MX2 (M = Mo, W and X = S, Se) van der Waals heterostructures

*Haleem Ud Din, Bin Amin, Claudia Draxl
(1) Institute for theoretical physics, Humboldt University, Berlin, Germany, (2) Department of Physics, Hazara University, Mansehra, Pakistan

The stacking of monolayers in the form of van der Waals heterostructures is a useful strategy for band gap engineering and the control of dynamics of excitons for potential nano-electronic devices. We performed first-principles calculations to investigate the structural, electronic, optical and photocatalytic properties of the SiC–MX2 (M = Mo, W and X = S, Se) van der Waals heterostructures. The stability of most favorable stacking is confirmed by calculating the binding energy and phonon spectrum. SiC–MoS2 is found to be a direct band gap type-II semiconducting heterostructure. Moderate in-plane tensile strain is used to achieve a direct band gap with type-II alignment in the SiC–WS2, SiC–MoSe2 and SiC–WSe2 heterostructures. A difference in the ionization potential of the corresponding monolayers and interlayer charge transfer further confirmed the type-II band alignment in these heterostructures. Furthermore, the optical behaviour is investigated by calculation of the absorption spectra in terms of ε2(ω) of the heterostructures and the corresponding monolayers. The photocatalytic response shows that the SiC–Mo(W)S2 heterostructures can oxidize H2O to O2. An enhanced photocatalytic performance with respect to the parent monolayers makes the SiC–Mo(W)Se2 heterostructures promising candidates for water splitting.