相关论文: Universal Stability of Ga Split Vacancies across \…
Carbon atom vacancies in graphene give rise to a local magnetic moment of $\sigma+\pi$ origin, whose magnitude is yet uncertain and debated. Partial quenching of $\pi$ magnetism has been ubiquitously reported in periodic $first-principles$…
Heterosubstrates have been extensively studied as a method to improve the heat dissipation of Ga$_{2}$O$_{3}$ devices. In this simulation work, we propose a novel role for $p$-type available heterosubstrates, as a component of a reduced…
The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…
B-gallium oxide (B-Ga2O3) is of high interest for power electronics because of its unique combination of melt growth, epitaxial growth, n-type dopability, ultrawide bandgap, and high critical field. Optimization of crystal growth processes…
Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability…
Ulta-wide bandgap semiconductors based on $\beta$-Ga$_2$O$_3$ offer the potential to achieve higher power switching performance, efficiency, and lower manufacturing cost than today's wide bandgap power semiconductors. However, the most…
Intrinsic defects govern carrier trapping and recombination in two-dimensional semiconductors, yet the microscopic origin of defect-dependent capture dynamics remains unclear. Here, we compute carrier capture coefficients of vacancy…
Defects such as oxygen vacancy are widely considered to be critical for the performance of HfO2-based devices, and yet atomistic mechanisms underlying various exotic effects such as wake-up and fluid imprint remain elusive. Here, guided by…
Beta-phase gallium oxide ($\beta$-Ga$_2$O$_3$) research has gained accelerated pace due to its superiorly large bandgap and commercial availability of large-diameter native substrates. However, the high acceptor activation energy obstructs…
We perform an exhaustive theoretical study of the phase diagram of Cu-I binaries, focusing on Cu-poor compositions, relevant for p-type transparent conduction. We find that the interaction between neighboring Cu vacancies is the determining…
BaBiO3 is a material where formally Bi4+ ions with the half-filled 6s-states form the alternating set of Bi3+ and Bi5+ ions resulting in a charge ordered insulator. The charge ordering is accompanied by the breathing distortion of the BiO6…
Disorder-induced ordering and unprecedentedly high radiation tolerance in $\gamma$-phase of gallium oxide is a recent spectacular discovery at the intersection of the fundamental physics and electronic applications. Importantly, by far,…
Rapid design and development of the emergent ultra-wide bandgap semiconductors Ga$_2$O$_3$ and Al$_2$O$_3$ requires a compact model of their electronic structures, accurate over the broad energy range accessed in future high-field,…
A widespread assumption in local feature research holds that classical handcrafted descriptors are accuracy-limited relics best replaced by learned alternatives. We show this is wrong. Through an 8-configuration ablation spanning four…
Through the development of new non-fullerene electron acceptor (NFA) materials, such as Y6 and its molecular derivatives, the power conversion efficiencies of organic photovoltaics (OPVs) have now exceeded 19%. However, despite this rapid…
Defects in the surface region of a reducible oxide, as TiO2, have a profound effect on applications, while their nature is very much influenced by the possibility of small polaron formation. Here, we probe rutile (110) and anatase (101)…
Present work investigates the structural, electronic and magnetic properties of wurtzite (0001) GaN nanowires (NWs) doped with Gd and point defects by employing the GGA+U approximation. We find that Ga vacancies (VGa) exhibit lower…
$\beta-Ga_{2}O_{3}$ is an unusual semiconductor where large electric fields (~1-6 MV/cm) can be applied while still maintaining a dominant excitonic absorption peak below its ultra-wide bandgap. This provides a rare opportunity in the…
We present the results of an LDA and LDA+U band structure study of the monoclinic and the corundum phases of V2O3 and argue that the most prominent (spin 1/2) models used to describe the semiconductor metal transition are not valid.…
Particle-based dynamic occupancy maps were proposed in recent years to model the obstacles in dynamic environments. Current particle-based maps describe the occupancy status in discrete grid form and suffer from the grid size problem,…