Large Disparity Between Optical and Fundamental Band Gaps in Layered In2Se3

Abstract

In${}_2$Se${}_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued its characterization over the years, with reported band gaps varying in an unacceptable range of 1 eV. Using first-principles calculations based on density functional theory and the HSE06 hybrid functional, we investigated the structural and electronic properties of four layered phases of In${}_2$Se${}_3$, addressing their relative stability and the nature of their fundamental band gaps, i.e., direct {\em versus} indirect. Our results show large disparities between fundamental and optical gaps. The absorption coefficients are found to be as high as that in direct-gap III-V semiconductors. The band alignment with respect to conventional semiconductors indicate a tendency to $n$-type conductivity, explaining recent experimental observations.

References in corpus (4)

• Gate controlled photocurrent generation mechanisms in high-gain In2Se3 phototransistors
• A sudden collapse in the transport lifetime across the topological phase transition in $(B{i}_{1-x}I{n}_x{)}_{2}S{e}_3$
• Topological-Metal to Band-Insulator Transition in (Bi1-xInx)2Se3 Thin Films
• Topological phase transitions in (Bi${}_{1-x}$In${}_x{)}_2$Se${}_3$ and (Bi${}_{1-x}$Sb${}_x{)}_2$Se${}_3$

Cited by in corpus (5)

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• Superior Gas Sensing Properties of $\beta$-In${}_2$Se${}_3$: A First-Principles Investigation
• Transport scaling and critical tilt effects in disordered two-dimensional Dirac fermions