相关论文: Atomic cluster expansion potential for the Si-H sy…
Amorphous silicon (a-Si) models are analyzed for structural, electronic and vibrational characteristics. Several models of various sizes have been computationally fabricated for this analysis. It is shown that a recently developed…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
Solution-processed amorphous silicon is a promising material for semiconductor devices. Unfortunately, its manufacturing leaves a high density of defects in the layer, which can be reduced by a treatment with hydrogen radicals. Here, we…
In order to optimize the optoelectronic properties of novel solar cell architectures, such as the amorphous-crystalline interface in silicon heterojunction devices, we calculate and analyze the local microscopic structure at this interface…
Using ab-initio electronic structure methods we have investigated the ground state structures and properties of neutral and charged SiH$_{m}$(m=1-4) and Si$_{2}$H$_{n}$(n=1-6) clusters which are produced in the plasma enhanced chemical…
We report on very high enhancement of thin layer's absorption through band-engineering of a photonic crystal structure. We realized amorphous silicon (aSi) photonic crystals, where slow light modes improve absorption efficiency. We show…
Intrinsic hydrogenated amorphous silicon films can provide outstanding surface passivation of crystalline silicon wafer surfaces. This quality of Intrinsic hydrogenated amorphous silicon makes it valuable in heterojunction with intrinsic…
Understanding the substructure of atomic nuclei, particularly the clustering of nucleons inside them, is essential for comprehending nuclear dynamics. Various cluster configurations can emerge depending on excitation energy, the number and…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
In order to obtain higher conversion efficiency and to reduce production cost for amorphous silicon/crystalline silicon (a-Si/c-Si) based heterojunction solar cells, a Heterojunction of Amorphous silicon and Crystalline silicon with…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
Silicon-containing lithium-ion batteries can exhibit capacity gain early in life, which makes forecasting future cell behavior difficult. We have observed these anomalous trends even in conditions where known mechanisms, such as overhang…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…
We develop a machine-learned interatomic potential for AlCrCuFeNi high-entropy alloys (HEA) using a diverse set of structures from density functional theory calculated including magnetic effects. The potential is based on the…
Pressure-induced phase transformation occurs during silicon (Si) wafering processes. \b{eta}-tin (Si-II) phase is formed at high pressures, followed by the transformation to Si-XII, Si-III or/and amorphous Si ({\alpha}-Si) phases during the…
We introduce ACEpotentials.jl, a Julia-language software package that constructs interatomic potentials from quantum mechanical reference data using the Atomic Cluster Expansion (Drautz, 2019). As the latter provides a complete description…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
The characteristics of a hydrogenated amorphous silicon (a-Si:H) detector are presented here for monitoring in space solar flares and the evolution of large energetic proton events up to hundreds of MeV. The a-Si:H presents an excellent…
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructing systematically controlled active spaces. Building on the…