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The energy band alignment at the interface of van der Waals heterostructures (vdWHs) is a key design parameter for next-generation electronic and optoelectronic devices. Although the Anderson and midgap models have been widely adopted for…

We develop a computational database, web-apps, and machine-learning (ML) models to accelerate the design and discovery of two-dimensional (2D)-heterostructures. Using density functional theory (DFT) based lattice-parameters and electronic…

The systematic underestimation of band gaps is one of the most fundamental challenges in semilocal density functional theory (DFT). In addition to hindering the application of DFT to predicting electronic properties, the band gap problem is…

Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…

The bandgap and band bowing parameter of semiconductor alloys are calculated with a fast and realistic approach. The method is a dielectric scaling approximation that is based on a scissor approximation. It adds an energy shift to the…

PN heterojunctions comprising layered van der Waals (vdW) semiconductors have been used to demonstrate current rectifiers, photodetectors, and photovoltaic devices. However, a direct or near-direct bandgap at the heterointerface that can…

Recent experimental synthesis of two-dimensional (2D) heterostructures opens a door to new opportunities in tailoring the electronic properties for novel 2D devices. Here, we show that a wide range of lateral 2D heterostructures could have…

The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…

Band gap of monolayer and few layers in two dimensional (2D) semiconductors has usually been measured by optical probing such as photoluminescence (PL). However, if their exfoliated thickness is as large as a few nm (multilayer over ~5L),…

Van der Waals heterostructures (vdWH) provide an ideal playground for exploring light-matter interactions at the atomic scale. In particular, structures with a type-II band alignment can yield detailed insight into free carrier-to-photon…

There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…

Multilayer van der Waals (vdWs) heterostructures assembled by diverse atomically thin layers have demonstrated a wide range of fascinating phenomena and novel applications. Understanding the interlayer coupling and its correlation effect is…

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…

Van der Waals heterostructures (VdWHs) composed of 2D materials have attracted significant attention in recent years due to their intriguing optical properties, such as strong light-matter interactions and large intrinsic anisotropy. In…

Tunnel field effect transistors (TFETs) based on vertical stacking of two dimensional materials are of interest for low-power logic devices. The monolayer transition metal dichalcogenides (TMDs) with sizable band gaps show promise in…

An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band…

Two-dimensional transition metal dichalcogenides (TMDs) exhibit remarkable thermal anisotropy due to their strong intralayer covalent bonding and weak interlayer van der Waals (vdW) interactions. However, accurately modeling their thermal…

The calculation of the band-gap by density-functional theory (DFT) methods is examined by considering the behavior of the energy as a function of number of electrons. It is found that the incorrect band-gap prediction with most approximate…

This paper provides an accurate theoretical defect energy database for pure and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods for high-throughput defect calculations based on corrections of results obtained…

This study focuses on developing precise machine learning (ML) regression models for predicting energy bandgap values based on chemical compositions and crystal structures. The primary aim is to match the accuracy of predictions derived…