相关论文: First-principles theory of nonradiative carrier ca…
Inelastic scattering and carrier capture by defects in semiconductors are the primary causes of hot-electron-mediated degradation of power devices, which holds up their commercial development. At the same time, carrier capture is a major…
Point defects in semiconductor crystals provide a means for carriers to recombine nonradiatively. This recombination process impacts the performance of devices. We present the Nonrad code that implements the first-principles approach of…
The rapid development of optical technologies and applications revealed the critical role of point defects affecting device performance. One of the powerful tools to study influence of defects on charge capture and recombination processes…
We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and…
We present a methodology to calculate radiative carrier capture coefficients at deep defects in semiconductors and insulators from first principles. Electronic structure and lattice relaxations are accurately described with hybrid density…
Understanding carrier trapping in solids has proven key to semiconductor technologies but observations thus far have relied on ensembles of point defects, where the impact of neighboring traps or carrier screening is often important. Here,…
Nonradiative carrier recombination at semiconductor deep centers is of great importance to both fundamental physics and device engineering. In this letter, we provide a revised analysis of K. Huang's original nonradiative multi-phonon (NMP)…
The nitrogen-vacancy (NV) center in diamond is the prototype quantum defect that enables a variety of diamond-based quantum technologies. However, charge-state instability and spectral diffusion, often induced by substitutional nitrogen…
Nonradiative carrier recombination is of both great applied and fundamental importance.But the correct ab initio approaches to calculate it remains to be inconclusive. Here we used 5 different formalisms to calculate the nonradiative…
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…
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
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 consider electron(hole)-phonon coupling in crystalline organic semiconductors, using naphthalene for our case study. Employing a first-principles approach, we compute the changes in the self-consistent Kohn-Sham potential corresponding…
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
Electron-phonon interactions in solids are crucial for understanding many interesting phenomena, such as conventional superconductivity, temperature-dependent band-gap renormalization, and polarons. For harmonic materials, the linear…
Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their…