Related papers: Electronic and optical properties of two-dimension…

Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…

Atomically thin, two-dimensional (2D) indium selenide (InSe) has attracted considerable attention due to large tunability in the band gap (from 1.4 to 2.6 eV) and high carrier mobility. The intriguingly high dependence of band gap on layer…

In the last six years, Indium selenide (InSe) has appeared as a new van der Waals heterostructure platform which has been extensively studied due to its unique electronic and optical properties. Such as transition metal dichalcogenides…

Electronic and thermoelectric transport in zigzag monolayer WSe$_2$ nanoribbons are studied under monochromatic irradiation. The electronic structure is described within a six-orbital tight-binding framework constructed from the relevant…

The layer dependent structural, electronic and vibrational properties of SnS2 and SnSe2 are investigated using first-principles density functional theory (DFT). The in-plane lattice constants, interlayer distances and binding energies are…

In our previous paper (Phys. Rev. B {\bf 89}, 165430 (2014)) we have found that in graphene, in distinction to the four occupied bands, which can be described by the simple tight-binding model (TBM) with four atomic orbitals per atom, the…

In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…

We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…

A procedure to obtain single-electron wavefunctions within the tight-binding formalism is proposed. It is based on linear combinations of Slater-type orbitals whose screening coefficients are extracted from the optical matrix elements of…

An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…

We use density functional theory to calculate the electronic band structures, cohesive energies, phonon dispersions, and optical absorption spectra of two-dimensional In$_2$X$_2$ crystals, where X is S, Se, or Te. We identify two…

The energy levels and optical transitions of tetrahedral core/shell InP/ZnSe quantum dots (QDs) are investigated by means of multi-band k$\cdot$p theory. Despite the $\overline{T}_d$ symmetry relaxing spherical selection rules, the…

First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…

We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…

Graphene-like two-dimensional (2D) materials, not only are interesting for their exotic electronic structure and fundamental electronic transport or optical properties but also, hold promises for device miniaturization down to atomic…

Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…

We have calculated the photonic band structures of metallic inverse opals and of periodic linear chains of spherical pores in a metallic host, below a plasma frequency $\omega_{\text{p}}$. In both cases, we use a tight-binding…

The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…

The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory…

One- and two-dimensional bilayer systems are examples of ultra-tunable quantum materials that are considered as the basis for the new generation of electronic and photonic devices. Here we develop a general theory of the electron band…