Abstract
In recent years, layered materials display interesting properties and the quest for new sorts of two-dimensional (2D) structures is a significance for future device manufacture. In this paper, we study electronic and optical properties of 2D indiene allotropes with planar and buckled structures. The optical properties calculations are based on density functional theory (DFT) simulations including in-plane and out-of-plane directions of light polarization. We indicate that the optical properties such as complex refractive index, absorption spectrum, electron energy loss function (EELS), reflectivity and optical conductivity spectra are strongly dependent on the direction of light’s polarization. High values and narrow peaks in optical spectra introduce indiene to the field of ultra-thin optical systems. The effect of external static electric field on electronic and optical properties of indiene is also observed and discussed. We show that the band gap in buckled indiene can be effectively changed by applying the external electric field. The discoveries here expand the group of 2D materials beyond graphene and transition metal dichalcogenides (TMDs) and give valuable data for future experimental realization of new mono-elemental materials with conceivable applications in optical devices.
Highlights
In recent years, layered materials display interesting properties and the quest for new sorts of twodimensional (2D) structures is a significance for future device manufacture
Lots of 2D materials such as silicene[2], antimonene[3,4], boron-nitride nanosheets[5], TMDs6–10, and black phosphorus[11] have been theoretically and experimentally synthesized which have extraordinary physical and chemical properties and they are different from their bulk counterparts
Vienna ab-initio simulation package (VASP) code was used for electronic structures calculations, which implements a solution of Kohn-Sham equations in a plane-wave basis set[26]
Summary
In recent years, layered materials display interesting properties and the quest for new sorts of twodimensional (2D) structures is a significance for future device manufacture. Our goal is to give theoretical interpretation of the optical properties of predicted stable indium monolayers This motivation is driven by two facts: (i) monolayer structures present new pathways in ultra-thin optical devices, and (ii) buckled indiene has shown significant potential with tunable band gap under external strain[23]. The electronic band structures show that planar indiene has metallic, while buckled indiene has semiconducting nature and it has a band gap of 1.60 eV Based on these results, we calculate the frequency dependent optical properties and demonstrate anisotropic behaviour. The semiconducting/metallic properties of indiene recommend that this new material may be helpful for flexible electronic, due to ultra-thin structure, and optical applications which may hold the key towards single-layer-material based optics
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