Structural, optoelectronic and photocatalytic properties of MX (M=Ga, In; X=S, Se, Te) contact with novel janus GaInS3 monolayers.

Using DFT calculations, we have fabricated the MX-GaInS 3 (M = Ga, In; X = S, Se, Te) van dar Waals Heterostructures (vdWHs) and systematically calculated the structural, electronic, optical and photocatalytic properties. The calculated binding energies and AIMD simulations confirm the robust evidence for the stability of MX-GaInS 3 vdWHs. Despite of the indirect bandgap nature of MX (M = Ga, In; X = S, Se, Te) monolayer, interestingally MX-GaInS 3 vdWHs are direct bandgap semiconductors with type-II band alignments. Charge density difference, bader charges and the average electrostatic potential are calculated to investigate the transfer of charges amoung the layers at the interface of MX-GaInS 3 vdWHs. Using dispersion along high symmetry path by fitting the band edges, we have also calculated the effective mass of carriers in MX-GaInS 3 vdWHs. Smaller effective mass with higher mobility of carrier, suggest MX-GaInS 3 vdWHs best candidate for optoelectronic devices. Absorption spectra in term of ε 2 (ω) of MX-GaInS 3 (M = Ga, In; X = S, Se, Te) vdWHs are also calculated and investigated in detail. Both the conduction and valence band edges in GaS-GaInS 3 vdWHs straddle the standard redox band edge potentials, hence have the ability to perform both reduction and oxidation, confirming the potentiality for full water splitting at pH = 0. [Display omitted] • MX (M = Ga, In; X = S, Se, Te) monolayers with similar formation energy to MoS 2 show potentiality for optoelectronic devices. • GaInX 3 (X = S, Se, Te) monolayers with high electron mobilities are also potential candidates for nanoelectronics devices. • Van der Waals Heterostructure (vdWH) control the unwanted combination of carriers and tune the properties of materials. • Small lattice mismatch and identical symmetry of MX and GaInS 3 monolayers lead to design MX-GaInS 3 vdWHs. • Optoelectronics and Photocatalytic properties of the MX-GaInS 3 vdWHs are investigated. [ABSTRACT FROM AUTHOR]