Abstract
The strain- and electric field-dependent electronic and optical properties of monolayer GaInS2 have been calculated using density functional theory (DFT) and time-dependent DFT (TD-DFT) GaInS2 monolayer shows an indirect band gap of 1.79 eV where valence band maxima (VBM) and conduction band maxima (CBM) rest between the K and Γ point and at the Γ point, respectively, while at 4% compressive strain, the material changes from indirect to direct band gap of 2.22 eV having the VBM and CBM at the Γ point. With a further increase in compressive strain, the CBM shifts, from the Γ to the M point, which leads to an indirect band gap again. The electric field also affects the band structure of monolayer GaInS2 and shifts the transition from direct to indirect band gap at a positive electric field of 4 V/nm, which acts normal to the surface. The strain-dependent optical properties are also calculated, which suggests that the absorption coefficient increases with compressive strain. Our work demonstrates a wide range of band gap variation and optical properties improvement upon application of biaxial strain and electric field on the monolayer of GaInS2.
Highlights
The discovery of graphene[1,2], a two-dimensional (2D) material, has made researchers curious about further research on new low-dimensional materials due to their magnificent physical, electronic, and optical properties
With further increase in compressive strain, conduction band maxima (CBM) shifted from Γ to M point, which leads to an indirect band gap again
Band modulation is required for various device applications, which can be done by applying strain or external electric field on 2D materials
Summary
The discovery of graphene[1,2], a two-dimensional (2D) material, has made researchers curious about further research on new low-dimensional materials due to their magnificent physical, electronic, and optical properties. Band modulation is required for various device applications, which can be done by applying strain or external electric field on 2D materials. Experimental synthesis of the monolayers has been done to study their properties[27,28] Along with these materials, different types of designed materials are required for the development of nanoscale devices. Bui et al designed Janus Ga2SSe, Ga2STe, Ga2SeTe monolayer and shows its optical and electronic properties[29] In this study, they showed that Ga2SSe has indirect band gap while Ga2STe and Ga2SeTe show direct band gap. The external electric field causes indirect to direct band gap transition for the material It shows a high absorption coefficient starting at the visible range and has a peak at the UV region. This work indicates that the material can be used in optoelectronic device as a photovoltaic absorber layer, UV photodetection and many more applications
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