Defects determine many important properties and applications of materials, ranging from
doping in semiconductors, to conductivity in mixed ionic–electronic conductors used in …

Lead halide perovskites (LHPs) have attracted considerable attention as promising
materials for photovoltaic and optoelectronic applications. Intrinsic point defects play an …

By using density functional theory and ab initio quantum-transport simulation, we study the
Schottky barrier and the rectifying behavior of diodes consisting of the two-dimensional …

Using ab initio quantum-transport simulations, we studied the intrinsic transfer
characteristics and benchmarks of the ballistic performance of 5.1 nm double-gated Schottky …

Conventional computational approaches for modeling defects face difficulties when applied
to complex materials, mainly due to the vast configurational space of defects. In this …

Enhancing the band-to-band tunneling (BTBT) is the most effective method to improve the
performance of the tunnel field effect transistors (TFETs). In this article, the transport …

Missing atoms or atom substitutions (point defects) in crystal lattices in two-dimensional (2D)
materials are potential hosts for emerging quantum technologies, such as single-photon …

Carbon biphenylene has stimulated substantial research because of extraordinary
properties introduced by the metallic character, eg, the ultrahigh electron thermal transport …

Two-dimensional (2D) Janus materials with large exciton binding energies have attracted
enormous attention for their novel photoelectric properties. Here, the quasiparticle (QP) …

GaN-based semiconductors are promising materials for solid-state optoelectronic
applications. However, the strong internal electrostatic field (IEF) along the [0001] direction …