Electronic and optical properties of two-dimensional InSe from a DFT-parameterized tight-binding model

Abstract

We present a tight-binding (TB) model and $\mathbf{k}\cdot \mathbf{p}$ theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all $s$ and $p$ valence orbitals on both indium and selenium atoms, with tight-binding parameters obtained from fitting to independently computed density functional theory (DFT) band structures for mono- and bilayer InSe. For the valence and conduction band edges of few-layer InSe, which appear to be in the vicinity of the $\Gamma$ point, we calculate the absorption coefficient for the principal optical transitions as a function of the number of layers, $N$. We find a strong dependence on $N$ of the principal optical transition energies, selection rules, and optical oscillation strengths, in agreement with recent observations \cite{Bandurin2016}. Also, we find that the conduction band electrons are relatively light ($m\propto 0.14-0.18m_e$), in contrast to an almost flat, and slightly inverted, dispersion of valence band holes near the $\Gamma$-point, which is found for up to $N\propto 6$.

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Cited by in corpus (34)

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• Indirect to direct gap crossover in two-dimensional InSe revealed by ARPES
• Infrared-to-violet tunable optical activity in atomic films of GaSe, InSe, and their heterostructures
• Atomic-scale mechanisms of defect- and light-induced oxidation and degradation of InSe
• Defects and oxidation resilience in $InSe$
• Ultra-thin van der Waals crystals as semiconductor quantum wells
• Strong electron-phonon coupling and its influence on the transport and optical properties of hole-doped single-layer InSe
• The optical properties of few-layer InSe
• Band Structure, Band Offsets, Substitutional Doping, and Schottky Barriers in InSe
• Drastic enhancement of the Raman intensity in few-layer InSe by uniaxial strain
• Hybrid k$\cdot$p tight-binding model for subbands and infrared intersubband optics in few-layer films of transition-metal dichalcogenides: MoS${}_2$, MoSe${}_2$, WS${}_2$ and WSe${}_2$
• Spin-orbit coupling, optical transitions, and spin pumping in mono- and few-layer InSe
• Visualizing Orbital Content of Electronic Bands in Anisotropic 2D Semiconducting ReSe${}_2$
• Evidence of Direct Electronic Band Gap in two-dimensional van der Waals Indium Selenide crystals
• Ultrafast electrons dynamics reveal the high potential of InSe for hot carrier optoelectronics
• Electrical detection of the flat band dispersion in van der Waals field-effect structures
• Moiré band structures of twisted phosphorene bilayers
• Hybrid $\mathbf{k}\cdot \mathbf{p}$-tight-binding model for intersubband optics in atomically thin InSe films
• Tunable spin-orbit coupling in two-dimensional InSe
• Crossover from weakly indirect to direct excitons in atomically thin films of InSe
• Structures of bulk hexagonal post-transition-metal chalcogenides from dispersion-corrected density-functional theory
• Magnetotransport and lateral confinement in an InSe van der Waals Heterostructure
• Light sources with bias tunable spectrum based on van der Waals interface transistors
• Superexchange and spin-orbit coupling in monolayer and bilayer chromium trihalides
• Moiré-induced bandgap tuning by varying electric dipole in InSe/CuSe vertical heterostructure
• Flat-band-induced many-body interactions and exciton complexes in a layered semiconductor
• Layer-dependent optically-induced spin polarization in InSe
• Nonperturbative self-consistent electron-phonon spectral functions and transport
• Interlayer superexchange in bilayer chromium trihalides
• Strong atomic reconstruction in twisted bilayers of highly flexible InSe: Machine-Learned Interatomic Potential and continuum model approaches
• Brightening dark excitons and trions in systems with a Mexican-hat energy dispersion: example of InSe
• Characterization, optical properties and electron(exciton)-phonon interaction in bulk In2Se3 crystals and InSe nanocrystals in In2nSe3 confinement
• Direct band gap and strong Rashba effect in van der Waals heterostructures of InSe and Sb single layers