Related papers: High-Throughput Computational Screening of Two-Dim…
This study presents a refined approach to computing the electronic structure of indium antimonide (InSb) using advanced \textit{ab initio} techniques with the In and Sb $4d^{10}$ semicore electrons included in the valence states. These…
The intrinsic performance of "type-II" InP/GaAsSb double heterojunction bipolar transistors (DHBTs) towards and beyond THz is predicted and analyzed based on a multi-scale technology computer aided design (TCAD) modeling platform calibrated…
Hybrid superconductor-semiconductor nanostructures are a central component for research spanning condensed matter physics and quantum information processing. Continued progress relies critically on the ability to characterize, control, and…
Using reflective cross-polarized 2D THz time-domain spectroscopy in the range of 1-12 THz, we follow the trajectory of the out-of-equilibrium electron population in the low-bandgap semiconductor InSb. The 2D THz spectra show a set of…
In the search for new renewable energy to replace fossil fuels, Hydrogen is one of the most promising candidates for clean energy production. But cheap Hydrogen separation and storage is still a big challenge. Photoelectrochemical devices…
We demonstrate high accuracy classification for handwritten digits from the MNIST dataset ($\sim$98.00$\%$) and RGB images from the CIFAR-10 dataset ($\sim$86.80$\%$) by using resistive memories based on a 2D van-der-Waals semiconductor:…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
We perform high-throughput density functional theory (DFT) calculations for optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using the OptB88vdW functional (OPT) and the Tran-Blaha modified Becke…
Van der Waals heterostructures are the ideal material platform for tunnel field effect transistors (TFETs) because a band-to-band tunneling (BTBT) dominant current is feasible at room temperature (RT) due to ideal, dangling bond free…
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C$_{16}$, using Density Functional Theory and machine learning-based molecular dynamics. This nanomaterial is derived from…
Among Heusler compounds, the ones being magnetic semiconductors (also known as spin-filter materials) are widely studied as they offer novel functionalities in spintronic/magnetoelectronic devices. The spin-gapless semiconductors are a…
High-throughput (HTP) $ab$ $initio$ calculations are performed on 27,865 Heusler compositions, covering a broad range of regular, inverse, and half-Heusler compounds in both cubic and tetragonal phases. In addition to conventional stability…
In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the two-electron integrals into tensor hypercontraction…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
The two-dimensional (2D) van der Waals ferromagnetic semiconductors, such as CrI$_3$ and Cr$_2$Ge$_2$Te$_6$, and the 2D ferromagnetic metals, such as Fe$_3$GeTe$_2$ and MnSe$_2$, have been obtained in recent experiments and attracted a lot…
The past decade has seen rapid growth in the number of experimentally realized two-dimensional (2D) materials with diverse chemical and physical properties. However, information on their crystal structure, synthesis routes, and measured or…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of…
We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find that this class of materials presents large optical response…
As nanoelectronic devices based on two-dimensional (2D) materials are moving towards maturity, optimization of the properties of the active 2D material must be accompanied by equal attention to optimizing the properties of and the…