Related papers: Structural, electronic and intrinsic transport in …
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
Recently, there have been increasing interests in phonon thermal transport in low dimensional materials, due to the crucial importance for dissipating and managing heat in micro and nano electronic devices. Significant progresses have been…
Two-dimensional (2D) materials like graphene and h-BN usually show high thermal conductivity, which enables rich applications in thermal dissipation and nanodevices. Disorder, on the other hand, is often present in 2D materials. Structural…
This article reviews recent theoretical and experimental work on transport due to the surface states of three-dimensional topological insulators. The theoretical focus is on longitudinal transport in the presence of an electric field,…
The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
In this work, we study the electronic properties of monolayer transition metal dichalcogenide materials subjected to aliovalent doping, using Nb-doped WS2 as an exemplar. Scanning transmission electron microscopy imaging of the as-grown…
The carrier mobility of anisotropic two-dimensional (2D) semiconductors under longitudinal acoustic (LA) phonon scattering was theoretically studied with the deformation potential theory. Based on Boltzmann equation with relaxation time…
Two-dimensional materials and their heterostructures have emerged as a new class of materials for not only fundamental physics but also for electronic and optoelectronic applications. Black phosphorus (BP) is a relatively new addition to…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
We investigate the structural, electronic, vibrational, power and transport properties of the $\beta$ allotrope of Ga$_2$O$_3$ from first-principles. We find phonon frequencies and elastic constants that reproduce the correct band ordering,…
We study electron transport properties of a monoatomic graphite layer (graphene) with different types of disorder. We show that the transport properties of the system depend strongly on the character of disorder. Away from half filling, the…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
Experimentally observation of borophene nanoribbons (BNRs) motivated us to carry out a comprehensive investigation on BNRs, decomposed from {\chi}_3 sheet, using density functional theory. Our results show that the stability and also the…
We studied the electronic structure and optic absorption of phosphorene (monolayer of black phosphorus) under strain. Strain was found to be a powerful tool for the band structure engineering. The in-plane strain in armchair or zigzag…
An atomistic study of the thermal properties of lithiated molybdenum disulfide (MoS2) is presented and an explanation for the experimentally determined anisotropic behavior of the in- and through-plane thermal conductivity is proposed.…
The main goal of our study was investigation of the influence of the deformations (sufficiently large for the establishing the non-zero gap) on electrotransport properties of impure graphene. To achieve this purpose, we implemented the…
Boron carbonitride (BxCyNz) represents an interesting family of materials containing all light elements and two dimensional graphene like hybrid layers. Although rich literature exists on this peculiar material in chemically processed form,…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
We demonstrate a first-principles method to study magnetotransport in materials by solving the Boltzmann transport equation (BTE) in the presence of an external magnetic field. Our approach employs ab initio electron-phonon interactions and…