Related papers: Guidelines for accurate and efficient calculations…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
We probe the accuracy limit of {\it ab initio} calculations of carrier mobilities in semiconductors, within the framework of the Boltzmann transport equation. By focusing on the paradigmatic case of silicon, we show that fully predictive…
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent conductors. At most operating temperatures, charge transport is hindered…
Despite considerable efforts, accurate computations of electron-phonon and carrier transport properties of low-dimensional materials from first principles have remained elusive. By building on recent advances in the description of…
Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…
Two-dimensional (2D) semiconductors have demonstrated great potential for next-generation electronics and optoelectronics. However, the current 2D semiconductors suffer from intrinsically low carrier mobility at room temperature, which…
Two-dimensional (2D) semiconductors have demonstrated great potential for next-generation electronics and optoelectronics. An important property for these applications is the phonon-limited charge carrier mobility. The common approach to…
Spin-orbit interaction (SOI) is a crucial ingredient for many potential applications of quantum devices, such as the use of semiconductor nanostructures for quantum computing. It is known that nonlinear conductivities are sensitive to the…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…
Significant progress on parameter-free calculations of carrier mobilities in real materials has been made during the past decade; however, the role of various approximations remains unclear and a unified methodology is lacking. Here, we…
The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for…
The Moore's law in the semiconducting industry has faltered as the three-dimensional (3D) Si-based transistors has approached their physical limit with the downscaling. The carrier mobility $\rm \mu $, critical to the device's performance,…
The carrier mobility of anisotropic two-dimensional (2D) semiconductors under longitudinal acoustic (LA) phonon scattering was theoretically studied with the deformation potential theory. Based on Boltzmann equation with relaxation time…
Bi$_2$O$_2$Se is an emerging high-performance layered semiconductor with excellent stability. While experimental studies have explored carrier transport across various doping levels for both $n$-type and $p$-type conduction, a comprehensive…
The past decade has seen the emergence of ab initio computational methods for calculating phonon-limited carrier mobilities in semiconductors with predictive accuracy. More realistic calculations ought to take into account additional…
This study investigates the impact of exchange-correlation functional choices on the predictive accuracy of multiscale models for charge transport in organic semiconductors (OSCs). A hybrid functional approach is applied to analyze…
Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…
Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For example, 2D materials exhibit stronger electron-phonon and…
Two-dimensional (2D) crystalline semiconductors hold promise for next-generation electronic devices due to its atomical thickness and consequent properties. Despite years of search, literature-reported 2D semiconductors commonly suffered…
The mobility of carriers, as limited by their scattering with phonons, can now routinely be obtained from first-principles electron-phonon coupling calculations. However, so far, most computations have relied on some form of simplification…