相关论文: Atomic cluster expansion potential for the Si-H sy…

With nanoelectronics reaching the limit of atom-sized devices, it has become critical to examine how irregularities in the local environment can affect device functionality. Here, we characterize the influence of charged atomic species on…

The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…

We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…

Since the photoconversion efficiency $\eta$ of the silicon-based solar cells (SCs) under laboratory conditions is approaching the theoretical fundamental limit, further improvement of their performance requires theoretical modeling and/or…

In this paper, we present a theoretical investigation of photoabsorption spectrum of the newly synthesized hydrogenated cluster of aluminium, Al4H6. The calculations are performed within the wave-function-based semi-empirical method…

In spite of remarkable developments in the field of advanced materials, silicon remains one of the foremost semiconductors of the day. Of enduring relevance to science and technology is silicon's nanomechanical behaviour including phase…

The growth of thin amorphous hydrogenated carbon films (a-C:H) on diamond (111) surface from the bombardment of CH2 radicals is studied using molecular dynamics simulations. The structural analysis shows that the local structure (e.g., the…

Water's phase diagram remains one of the most intricate and challenging benchmarks in molecular modeling. In this study, we compute the phase diagram of water using an Atomic Cluster Expansion (ACE) potential trained on density-functional…

Structurally disordered materials continue to pose fundamental questions, including that of how different disordered phases ("polyamorphs") can coexist and transform from one to another. As a widely studied case, amorphous silicon (a-Si)…

Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…

The expansion of laser-irradiated clusters or nanodroplets depends strongly on the amount of energy delivered to the electrons and can be controlled by using appropriately shaped laser pulses. In this paper, a self-consistent kinetic model…

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…

Crystalline alloys and related mixed systems make up a large family of materials with high tunability which have been proposed as the solution to a large number of energy related materials design problems. Due to the presence of chemical…

Silicon carbide (SiC) has long been a subject of study for its application in harsh environments. Existing empirical interatomic potentials for 3C-SiC show significant discrepancies in predicting the properties that are crucial in…

Electronic structure calculations remain a major bottleneck in atomistic simulations and, not surprisingly, have attracted significant attention in machine learning (ML). Most existing approaches learn a direct map from molecular…

Silicon-based terahertz quantum cascade lasers (QCLs) offer potential advantages over existing III-V devices. Although coherent electron transport effects are known to be important in QCLs, they have never been considered in Si-based device…

Machine-learned interatomic potentials hold the promise to enable the modeling of highly concentrated liquids over meaningful timescales, far from reach for current ab initio electronic structure methods. Here we evaluate the performances…

The elastic scattering of the $^{16}$O+$^{28}$Si system has been analyzed with a modified potential within the framework of the optical model over a wide energy range in the laboratory system from 29.0 to 142.5 MeV. This system has been…

Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are…

Supercapacitors, S-C - capacitors that take advantage of the large capacitance at the interface between an electrode and an electrolyte - have found many short-term energy applications. We concentrate here on optically induced, electrical…