Electronic properties of GaSe/MoS2 and GaS/MoSe2 heterojunctions from first principles calculations

Abstract

In this work, we theoretically investigate electronic properties of GaSeMoS2 and GaSMoSe2 heterojunctions using density functional theory based on first-principles calculations. The results show that both GaSeMoS2 and GaSMoSe2 heterojunctions are characterized by the weak vdW interactions with a corresponding interlayer distance of 3.45 Å and 3.54 Å, and the binding energy of −0.16 eV per GaSeGaS cell. Furthermore, one can observe that both the GaSeMoS2, and GaSMoSe2 heterojunctions are found to be indirect band gap semiconductors with a corresponding band gap of 1.91 eV and 1.23 eV, respectively. We also find that the band gaps of these semiconductors belong to type II band alignment. A type–II band alignment in both GaSeMoS2 and GaSMoSe2 heterojunctions open their potential applications as novel materials such as in designing and fabricating new generation of photovoltaic and optoelectronic devices.