Related papers: Length-gauge optical matrix elements in WIEN2k
Two-dimensional transition metal dichalcogenides (TMDs) and organic semiconductors (OSCs) have emerged as promising material platforms for next-generation optoelectronic devices. The combination of both is predicted to yield emergent…
We report the fabrication of both n-type and p-type WSe2 field effect transistors with hexagonal boron nitride passivated channels and ionic-liquid (IL)-gated graphene contacts. Our transport measurements reveal intrinsic channel properties…
We study the role of hopping matrix elements of the position operator $\mathbf{\hat{r}}$ in tight-binding calculations of linear and nonlinear optical properties of solids. Our analysis relies on a Wannier-interpolation scheme based on…
There is a substantial interest in the heterostructures of semiconducting transition metal dichalcogenides (TMDCs) amongst each other or with arbitrary materials, through which the control of the chemical, structural, electronic,…
The properties of many intrinsic defects in the wide band gap semiconductor LaAlO3 are studied using the screened hybrid functional of Heyd, Scuseria, and Ernzerhof (HSE). As in pristine structures, exact exchange included in the screened…
By investigating the optoelectronic properties of prototypical graphene/hexagonal boron nitride (h-BN) heterostructures, we demonstrate how a nanostructured combination of these materials can lead to a dramatic enhancement of light-matter…
The reported new algorithm determines the exact exchange potential v_x in a iterative way using energy and orbital shifts (ES, OS) obtained - with finite-difference formulas - from the solutions (occupied orbitals and their energies) of the…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
Piezoelectric materials play a vital role in energy harvesting, piezotronics and various self-powered sensing applications. The piezoelectric strength of 2D materials is limited by the carrier charge screening, leading to reduced open…
Hybrid heterostructure based phototransistors are attractive owing to their high gain induced by photogating effect. However, the absence of an in-plane built-in electric field in the single channel layer transistor results in a relatively…
We investigate emergent superconductivity and non-reciprocal transport (magnetochiral anisotropy, superconducting diode effect) at the heterointerface of two non-superconducting van der Waals (vdW) materials, the Dirac semimetal ZrTe$_2$…
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)).…
Interfacial charge separation and recombination at heterojunctions of monolayer transition metal dichalcogenides (TMDCs) are of interest to two dimensional optoelectronic technologies. These processes can involve large changes in parallel…
Beta-phase Ga2O3 has emerged as a promising candidate for a wide range of device applications, including power electronic devices, radio-frequency devices and solar-blind photodetectors. The wide bandgap energy and the predicted high…
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly concerned with assessing the performance of hybrid functionals…
The 2D semiconducting transition metal dichalcogenides (e.g., WS2) host strong coupling between various degrees of freedom leading to potential applications in next-generation device applications including optoelectronics. Such applications…
Transport properties of 2D materials especially close to their boundary has received much attention after the successful fabrication of graphene and other fascinating materials afterwards. While most previous work is devoted to the…
We demonstrate that the intrinsic superconducting diode effect can affect the structure, interactions and dynamics of Abrikosov vortices in non-centrosymmetric superconductor/ferromagnet hybrid structures. The Ginzburg-Landau (GL) theory…
This paper presents a rigorous optimization technique for wireless power transfer (WPT) systems enhanced by passive elements, ranging from simple reflectors and intermedi- ate relays all the way to general electromagnetic guiding and…