Related papers: Flat bands in ultra-wide gap two-dimensional germa…
Moire superlattices in twisted bilayer graphene (TBG) and its derived structures can host exotic correlated quantum phenomena because the narrow moire flat minibands in those systems effectively enhance the electron-electron interaction.…
Germanium Selenide (GeSe) is a van der Waals-bonded layered material with promising optoelectronic properties, which has been experimentally synthesized for 2D semiconductor applications. In the monolayer, due to reduced dimensionality and,…
Precise and accurate predictions of the two-dimensional (2D) material's fundamental gap are crucial for next-generation flexible electronic and photonic devices. We, therefore, evaluated the predictivity of the GW approach in its several…
We present a density-functional theory (DFT) study of the structural, electronic, and chemical bonding behaviour in germanium (Ge)-doped vanadium dioxide (VO$_2$). Our motivation is to explain the reported increase of the metal-insulator…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
We present a tight-binding (TB) model and $\mathbf{k\cdot p}$ 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…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…
Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly…
Mechanical straining-induced bandgap modulation in two-dimensional (2D) materials has been confined to volatile and narrow modulation due to substrate slippage and poor strain transfer. We report the thermomechanical modulation of the…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
The electronic band structure of atomically thin semiconductors can be tuned by the application of a perpendicular electric field. The principle was demonstrated experimentally shortly after the discovery of graphene by opening a finite…
We study the effect of the off-diagonal elements of the Wannier Hamiltonian on the electronic structure of low-symmetry material Li$_2$MnO$_3$ ($C2/m$), using dynamical mean field theory calculations with continuous-time Quantum Monte Carlo…
Two-dimensional (2D) materials possess great potential for flexible devices, ascribing to their outstanding electrical, optical, and mechanical properties. However, their mechanical deformation property and fracture mechanism, which are…
The recent progress in formation of two-dimensional (2D) GaN by a migration-enhanced encapsulated technique opens up new possibilities for group III-V 2D semiconductors with a band gap within the visible energy spectrum. Using…
In the quest of new thermoelectric (TE) materials with high power factors, full-Heusler compounds having flat band are found to be promising candidates. In this direction, Fe$_{2}$ScX (X=P,As,Sb) compounds are investigated using mBJ for the…
Flat bands with small energy dispersion can give rise to strongly correlated electronic and topological phases, especially when located at the Fermi level. Whilst flat bands have been experimentally realized in two-dimensional (2D) twisted…
We present a simple tight-binding model for the two-dimensional energy bands of polyacene field-effect transistors and for the coupling of these bands to lattice vibrations of their host molecular crystal. We argue that the strongest…
A theoretical investigation is made of the dispersion characteristics of plasmons in a two-dimensional periodic system of semiconductor (dielectric) cylinders embedded in a dielectric (semiconductor) background. We consider both square and…
Atomically thin group-VIB transition metal dichalcogenides (TMDs) have recently emerged as a new class of two-dimensional (2D) semiconductors with extraordinary properties including the direct band gap in the visible frequency range, the…