相关论文: Coordination defects in a-Si and a-Si:H : a charac…

We study in detail by means of ab-initio pseudopotential calculations the electronic structure of five-fold coordinated (T_5) defects in a-Si and a-Si:H, also during their formation and their evolution upon hydrogenation. The atom-projected…

The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…

In this paper, we explore the effect of H and its bonding configurations on the defect state density and orbital localization of hydrogenated amorphous Si (a-Si:H)/crystalline Si (c-Si) heterostructures using density functional theory (DFT)…

We investigate the possibility that Hf defects exist in the Si channel of HfO2 Si-based metal-oxide-semiconductor devices. We have studied, using ab initio Density Functional Theory calculations, substitutional and interstitial Hf…

We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…

Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…

Multifrequency pulsed electron paramagnetic resonance (EPR) spectroscopy using S-, X-, Q- and W-Band frequencies (3.6, 9.7, 34, and 94 GHz, respectively) was employed to study paramagnetic coordination defects in undoped hydrogenated…

Paramagnetic point defects in solids may exhibit a rich set of interesting and not yet fully resolved physics. In particular, character of wavefunctions and electron-phonon coupling in these defects may highly influence their interaction…

From density functional calculations, we show that localized states stemming from defects or topological disorder exhibit an anomalously large electron-phonon coupling. We provide a simple analysis to explain the observation and perform a…

We theoretically study the effect of electron-electron interactions in one-dimensional partially mixed helical states. These helical states can be realized at the edges of two-dimensional topological insulators with partially broken…

We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of…

Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose fluctuations determine the static and time-dependent properties of the liquid. Because of…

Density functional theory paired with a first order many-body perturbation theory correction is applied to determine formation energies and charge transition energies for point defects in bulk In_0.53Ga_0.47As and for models of the…

The properties of the superconducting and the anomalous normal state have been described by using the Eliashberg method. The pairing mechanism has been reproduced with help of the Hamiltonian, which models the electron-phonon and…

A method is developed for generating pseudopotentials for use in correlated-electron calculations. The paradigms of shape and energy consistency are combined and defined in terms of correlated-electron wave-functions. The resulting energy…

The morphology of defects formed in collision cascades is an essential aspect of the subsequent evolution of the microstructure. The morphological composition of a defect decides its stability, interaction, and migration properties. We…

We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…

Hydrogenated amorphous silicon (a-Si:H) has had a long standing role as a passivating dielectric for c-Si, often utilized in the early development of ICs and more recently for Si solar cells. Although it has been studied for more than 60…