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In this study we employ Density Functional Theory (DFT) methods to investigate the surface energy barrier for electron emission (surface barrier) and thermodynamic stability of Ba and Ba-O species adsorption under conditions of high…
Accurate predictions of material properties within the chemical space of transition metal fluorides (TMFs), using density functional theory (DFT) is important for advancing several technological applications. The state-of-the-art semi-local…
We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). The density of states (DOS) and electronic band structure…
Nanostructuring allows altering of the electronic and photonic properties of two-dimensional (2D) materials. The efficiency, flexibility, and convenience of top-down lithography processes are however compromised by nm-scale edge roughness…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…
The two-dimensional (2D) insulating material hexagonal boron nitride (h BN) has attracted much attention as the active medium in memristive devices due to its favorable physical properties, among others, a wide bandgap that enables a large…
Electron-hole mixing-induced fine structure in alkaline earth hexaborides leads to lower energy (temperature) scales, and thus stronger tendency toward an excitonic instability, than in their doped counterparts (viz. Ca(1-x)La(x)B(6),…
Understanding the electronic transport properties of layered, van der Waals transition metal halides (TMHs) and chalcogenides is a highly active research topic today. Of particular interest is the evolution of those properties with changing…
Dielectrics with low loss at microwave frequencies are imperative for high-coherence solid-state quantum computing platforms. We study the dielectric loss of hexagonal boron nitride (hBN) thin films in the microwave regime by measuring the…
Hexagonal boron nitride (hBN) is an emerging two dimensional material for quantum photonics owing to its large bandgap and hyperbolic properties. Here we report a broad range of multicolor room temperature single photon emissions across the…
Hexagonal boron nitride (h-BN) is a two dimensional (2D) layered insulator with superior dielectric performance that offers excellent interaction with other 2D materials (e.g. graphene, MoS2). Large-area h-BN can be readily grown on…
This work presents an ab-initio study of a few-layers hexagonal boron nitride (hBN) and hBN-graphene heterostructure sandwiched between Ni(111) layers. The aim of this study is to understand the electron transmission process through the…
Quantum emitters based on atomic defects in layered hexagonal Boron Nitride (hBN) have emerged as promising solid state 'artificial atoms' with atom-like photophysical and quantum optoelectronic properties. Similar to other atom-like…
Intervalley collisions, which scatter electrons from one valley or band to another, can be detrimental to thermoelectric performance in materials with multiple valleys/bands. In this study, density functional theory is used to investigate…
Heat management becomes more and more critical, especially in miniaturized modern devices, so the exploration of highly thermally conductive materials with electrical insulation and favorable mechanical properties is of great importance.…
Few layer phosphorene(FLP) devices are extensively studied due to its unique electronic properties and potential applications on nano-electronics . Here we present magnetotransport studies which reveal electron-electron interactions as the…
We report first ab initio relativistic correlation calculations of potential curves for ten low-lying electronic states, effective electric field on the electron and hyperfine constants for the ^3\Delta_1 state of cation of a heavy…
Hexagonal boron nitride (BN), one of the very few layered insulators, plays a crucial role in 2D materials research. In particular, BN grown with a high pressure technique has proven to be an excellent substrate material for graphene and…
The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped…
Electron tunneling spectroscopy measurements on van der Waals heterostructures consisting of metal and graphene (or graphite) electrodes separated by atomically thin hexagonal boron nitride tunnel barriers are reported. The tunneling…