Related papers: Radiative capture rates at deep defects from elect…
We develop a practical first-principles methodology to determine nonradiative carrier capture coefficients at defects in semiconductors. We consider transitions that occur via multiphonon emission. Parameters in the theory, including…
Lattice vibrations of point defects are essential for understanding non-radiative electron and hole capture in semiconductors as they govern properties including persistent photoconductivity and Shockley-Read-Hall recombination rate.…
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…
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's function-based methods are widely used to compute ionization…
A theoretical study of the electronic properties of nanodisks and nanocones is presented within the framework of a tight-binding scheme. The electronic densities of states and absorption coefficients are calculated for such structures with…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
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…
Time resolved intensity cross-correlation measurements of radiative cascades are used for studying non-radiative relaxation processes of excited carriers confined in semiconductor quantum dots. We spectrally identify indirect radiative…
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)…
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 study the accuracy of the divide-and-conquer method for electronic structure calculations. The analysis is conducted for a prototypical subdomain problem in the method. We prove that the pointwise difference between electron densities of…
Complex absorbing potentials (CAPs) are artificial potentials added to electronic Hamiltonians to make the wave function of metastable electronic states square-integrable. This makes electronic-structure theory of resonances comparable to…
The dynamical conductivity of interacting multiband electronic systems derived in Ref.[1] is shown to be consistent with the general form of the Ward identity. Using the semiphenomenological form of this conductivity formula, we have…
We propose an efficient way to calculate the electronic structure of large systems by combining a large-scale first-principles density functional theory code, Conquest, and an efficient interior eigenproblem solver, the Sakurai-Sugiura…
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances…
The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…
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,…
A model is developed for photoinduced absorption from localized states observed in femtosecond pump-probe experiments in high-Tc superconductors and other materials. The dynamics of localized carriers are described in terms of…
Present calculations of electrical transport properties of materials require evaluations of electron-phonon coupling constants on dense predefined grids of electron and phonon momenta and performing the sums over these momenta. In this…