Related papers: Electronic transport in titanium carbide MXenes fr…
In this work, both thermal and electrical transport properties of diamond$-$cubic Si (Si$-$I) and metastable R8 phase of Si (Si$-$XII) are comparatively studied by using first$-$principles calculations combined with Boltzmann transport…
The magnetic and optical properties of titanium dichalcogenide compounds, TiX$_2$ (X = S, Se and Te) have been calculated by first principles calculations using density functional theory (DFT) as implemented in SIESTA code. A 3x3 supercell…
Strain engineering is one of the most promising and effective routes toward continuously tuning the electronic and optic properties of materials, while thermal properties are generally believed to be insensitive to mechanical strain. In…
We demonstrate that the weak antilocalization effect can serve as a convenient method for detecting decoupled surface transport in topological insulator thin films. In the regime where a bulk Fermi surface coexists with the surface states,…
Graphene electrodes are promising candidates to improve reproducibility and stability in molecular electronics through new electrode-molecule anchoring strategies. Here we report sequential electron transport in few-layer graphene…
Thermal conductivity in dielectric crystals is the result of the relaxation of lattice vibrations described by the phonon Boltzmann transport equation. Remarkably, an exact microscopic definition of the heat carriers and their relaxation…
In low-dimensional systems, the combination of reduced dimensionality, strong interactions, and topology has led to a growing number of many-body quantum phenomena. Thermal transport, which is sensitive to all energy-carrying degrees of…
Interface-induced superconductivity has recently been achieved by stacking a magnetic topological insulator layer on an antiferromagnetic FeTe layer. However, the mechanism driving this emergent superconductivity remains unclear. Here, we…
Biaxial strain effects on electronic structures and thermoelectric properties of monolayer $\mathrm{PtTe_2}$ are investigated by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC) for the electron part and GGA for…
Transition metal carbides/nitrides (MXenes) are a newly developing class of two-dimensional (2D) materials with technically robust properties that can be finely tuned by planar surface functionalization. Herein, the critical role of oxygen…
In this article, we address lattice heat transport in single-walled carbon nanotubes (CNTs) by a quantum mechanical calculation of three-phonon scattering rates in the framework of the Boltzmann transport equation (BTE) and classical…
We investigate flexoelectricity in MXene monolayers from first principles. Specifically, we compute the transverse flexoelectric coefficients of 126 MXene monolayers along their two principal directions using Kohn-Sham density functional…
The electronic and thermal transport properties have been systematically investigated in monolayer C$_4$N$_3$H with first-principles calculations. The intrinsic thermal conductivity of monolayer C$_4$N$_3$H was calculated coupling with…
Indium tin oxide (Sn-doped In$_2$O$_{3-\delta}$ or ITO) is an interesting and technologically important transparent conducting oxide. This class of material has been extensively studied for decades, with research efforts focusing on the…
The bulk of topological insulators is relatively unexplored due to excess contribution of conduction from native defects. Here we investigate the bulk conduction in a Bi2Te3 crystal having reduced defect induced conduction. Our results…
Control of surface functionalization of MXenes holds great potential, and in particular, may lead to tuning of magnetic and electronic order in the recently reported magnetic Cr2TiC2Tx. Here, vacuum annealing experiments of Cr2TiC2Tx are…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
Strain engineering can modulate the material properties of two-dimensional (2D) semiconductors for electronic and optoelectronic applications. Recent theory and experiments have found that uniaxial tensile strain can improve the electron…
Several experiments reveal the inhomogeneous character of the superconducting state that occurs when the carrier density of the two-dimensional electron gas formed at the LaXO3/SrTiO3 (X=Al or Ti) interface is tuned above a threshold value…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…