Prediction of electronic structure of van der Waals interfaces: Benzene adsorbed monolayer MoS2, WS2 and WTe2

The electronic structure of benzene adsorbed monolayer MoS2, WS2 and WTe2 has been investigated by first principles calculations with van der Waals forces. The benzene adsorbed monolayer MoS2, WS2 and WTe2 with spin-orbital coupling are found to be direct-band-gap semiconductors. All the benzene adsorbed model show the semiconducting characteristic. The band gap and spin splitting of the benzene adsorbed monolayer MoS2, WS2 and WTe2 are slightly regulated. The calculated results show the potential applications in the optoelectronic devices, spin-filter devices, etc.