相关论文: Guidelines for accurate and efficient calculations…
In this paper, we review and substantially develop the recently proposed "Microscopic Response Method", which has been devised to compute transport coefficients and especially associated temperature dependence in complex materials. The…
Self-heating effects can significantly degrade the performance in nanoscale devices. We investigate self-heating effects in such devices based on two-dimensional materials using ab-initio techniques. A new algorithm was developed to allow…
Long-range and fast transport of coherent excitons is important for development of high-speed excitonic circuits and quantum computing applications. However, most of these coherent excitons have only been observed in some low-dimensional…
Quantum-confined semiconductor structures are the cornerstone of modern-day electronics. Spatial confinement in these structures leads to formation of discrete low-dimensional subbands. At room temperature, carriers transfer among different…
We derive a pseudopotential in two dimensions (2D) with the presence of a 2D Rashba spin-orbit-coupling (SOC), following the same spirit of frame transformation in {[}Phys. Rev. A 95, 020702(R) (2017){]}. The frame transformation correctly…
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…
Two-dimensional ultrawide bandgap materials, with bandgaps significantly wider than 3.4 eV, have compelling potential advantages in nano high-power semiconductor, deep-ultraviolet optoelectronics, and so on. Recently, two-dimensional…
The rise of organic electronics calls for versatile modeling tools. In this context, we develop a semiclassical Boltzmann theory that describes transport and excitonic processes in crystalline organic semiconductors on equal footing. The…
Three-dimensional (3D) metals/semimetals under magnetic field have an instability toward a density wave (DW) ordering which breaks a translational symmetry along the field direction. Effective boson models for the DW phases take forms of XY…
We present an ab-initio real-time-based computational approach to study nonlinear optical properties in condensed matter systems that is especially suitable for crystalline solids and periodic nanostructures. The equations of motion and the…
The quantum geometry plays a crucial role in the nonlinear transport of quantum materials. Here, we use the Boltzmann transport formalism to study the magnetic control of nonlinear transport induced by the quantum metric in two-dimensional…
We present an approach to tune the effective mass in an oxide semiconductor by a double doping mechanism. We demonstrate this in a model oxide system Sr$_{1-x}$La$_x$TiO$_{3-\delta}$, where we can tune the effective mass ranging from…
Recent experiments have demonstrated interesting physics in a family of two-dimensional (2D) composition-tunable materials Nb$_{2n+1}$Si$_n$Te$_{4n+2}$. Here, we show that owing to its intrinsic low symmetry, metallic nature, tunable…
Remote phonons from dielectrics are typically believed to degrade carrier mobility in adjacent semiconductors through Fr\"ohlich scattering of polar-optical phonons (POPs). Here, we challenge this conventional view by demonstrating that in…
Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelectric material BiCuSeO. By choosing proper hybrid functional…
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 discuss the effect of the dielectric environment (insulators and metal gates) on electronic transport in two-dimensional (2D) transition metal dichalcogenides (TMD) monolayers. We employ well-known ab initio methods to calculate the…
Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization…
High-mobility two-dimensional carriers originating from surface Fermi arcs in magnetic Weyl semimetals are highly desired for accessing exotic quantum transport phenomena and for topological electronics applications. Here, we demonstrate…
Two-dimensional (2D) materials have drawn immense interest in scientific and technological communities, owing to their extraordinary properties that are profoundly altered from their bulk counterparts and their enriched tunability by…