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We performed a theoretical investigation of the structural and electronic properties of (i) pristine, and (ii) superlattice structures of borophene. In (i), by combining first-principles calculations, based on the density functional theory…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…
Two-dimensional (2D) materials represented by graphene stand out in future electrical industry and have been widely studied. As a commonly existing factor in electronic devices, the electric field has been extensively utilized to modulate…
We investigate the nature of electron transport through monolayer molybdenum dichalcogenides (MoX$_2$, X=S, Se) suspended between Au and Ti metallic contacts. The monolayer is placed ontop of the close-packed surfaces of the metal…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
We present a detailed numerical study of the electronic transport properties of bilayer and trilayer graphene within a framework of single-electron tight-binding model. Various types of disorder are considered, such as resonant (hydrogen)…
Despite ample evidence of their influences on the transport properties of two-dimensional solids, the interrelations of reduced symmetry, electronic and thermal transport, have rarely being discussed in the context of thermoelectric…
This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including…
Topological insulators (TIs) are new insulating materials with exotic surface states, where the motion of charge carriers is described by the Dirac equations and their spins are locked in a perpendicular direction to their momentum. Recent…
Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band…
We study the electronic transport coefficients and the thermoelectric figure of merit ZT in $n$-doped Mg$_3$Sb$_2$ based on density-functional electronic structure and Bloch-Boltzmann transport theory with an energy- and…
Single-crystalline \beta-Ag2Se nanostructures, a new class of 3D topological insulators (TIs), were synthesized using the chemical vapor transport method. The topological surface states were verified by measuring electronic transport…
MXenes are a family two-dimensional transition metal carbide and nitride materials, which often exhibit very good metallic conductivity and are thus of great interest for applications in, e.g., flexible electronics, electrocatalysis, and…
The electrical resistivity, thermoelectric power and electronic thermal conductivity of simple (isotropic) metals are studied in a uniform way. Starting from results of a variational solution of the Boltzmann equation, a generalized…
Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
Two recent electronic transport experiments from Columbia University and Harvard University have reported record high mobility and low channel densities in transition metal dichalcogenide (TMD) WSe$_2$ monolayers [J. Pack, et al.,…
Molybdenum disulfide (MoS$_2$) is a high-potential material for nanoelectronic applications, especially when thinned to a few layers. Liquid phase exfoliation enables large-scale fabrication of thin films comprising single- and few-layer…
Surface states of topological insulators (TIs) have been playing the central role in the majority of outstanding investigations in low-dimensional electron systems for more than 10 years. TIs based on high-quality strained HgTe films…
Topological insulators (TIs) constitute a new class of materials with unique properties resulting from the relativistic-like character and topological protection of their surface states. Theory predicts these to exhibit a rich variety of…
The experimental studies about monolayer transition metal dichalcogenides in the recent year reveal this kind of compounds have many metastable phases with unique physical properties, not just 1H phases. Here, we focus on the 1T'' phase and…