相关论文: An Efficient Molecular Dynamics Scheme for the Cal…
We present a highly efficient molecular dynamics scheme for calculating the concentration profile of dopants implanted in group-IV alloy, and III-V zinc blende structure materials. Our program incorporates methods for reducing computational…
Monte Carlo (MC) simulations provide gold-standard accuracy for carbon ion therapy dose calculations but are computationally intensive. Analytical pencil beam algorithms offer speed but reduced accuracy in heterogeneous tissues. We…
The use of buried dopants to construct quantum-dot cellular automata is investigated as an alternative to conventional electronic devices for information transport and elementary computation. This provides a limit in terms of…
Improving effective treatment plans in carbon ion therapy, especially for targeting radioresistant tumors located in deep seated regions while sparing normal tissues, depends on a precise and computationally efficient dose calculation…
Dopants can tune the performance of MoS2 in various applications, but use of molecular dynamics simulations for doped MoS2 materials discovery is limited by the lack of multi-dopant interatomic potentials. Universal machine learning…
It is crucial to have a good phenomenological model of electronic stopping power for modeling the physics of ion implantation into crystalline silicon. In the spirit of the Brandt-Kitagawa effective charge theory, we develop a model for…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
The following article presents a multi-length-scale characterization approach for investigating doping chemistry and spatial distributions within semiconductors, as demonstrated using a state-of-the-art CMOS image sensor. With an intricate…
Deterministic placement of single dopants is essential for scalable quantum devices based on group-V donors in silicon. We demonstrate a non-destructive, high-efficiency method for detecting individual ion implantation events using…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
The aim of this paper is to analyze from a mathematical perspective some existing schemes to partition a molecular density into several atomic contributions, with a specific focus on Iterative Stockholder Atom (ISA) methods. We provide a…
Control of dopants in silicon remains the most important approach to tailoring the properties of electronic materials for integrated circuits, with Group V impurities the most important n-type dopants. At the same time, silicon is finding…
We investigate hyper-doping, a promising approach to introduce a high concentration of impurities into silicon beyond its solid solubility limit, for its potential applications in near-infrared plasmonics. We systematically explore the…
Direct-drive is an important approach to achieving the ignition of inertial confinement fusion. To enhance implosion performance while keeping the risk of hydrodynamic instability at a low level, we have designed a procedure to optimize the…
Because most chemical or biological experiments are performed under conditions of controlled pressure and temperature, it is important to simulate the isobaric-isothermal ensemble at the atomic level to reveal the microscopic mechanism. By…
We describe a robust, fast, and memory-efficient procedure that can cluster millions of structures derived from molecular dynamics simulations. The essence of the method is based on a peak-picking algorithm applied to three- and…
Computation of biological processes creates great promise for everyday life and great challenges for physical scientists. Simulations of molecular dynamics appeal to biologists as a natural extension of structural biology. Once biologists…
The ability to inject dopant atoms with high spatial resolution, flexibility in dopant species and high single ion detection fidelity opens opportunities for the study of dopant fluctuation effects and the development of devices in which…
In organic electronics, conductivity doping is used primarily to eliminate charge injection barriers in organic light-emitting diodes, organic photovoltaics and other electronic devices. Therefore, research on conductivity doping is…
A reliable route to the deterministic fabrication of impurity ion donors in silicon is required to advance quantum computing architectures based upon such systems. This paper reports the ability to dope isotopically-defined unique…