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SI2-SSE: Software for Semiconductor and Electrochemical Interfaces (SSEI)

SI2-SSE：半导体和电化学接口 (SSEI) 软件

基本信息

批准号：
1740251
负责人：
Richard Hennig
金额：
$ 32.21万
依托单位：
University of Florida
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2017
资助国家：
美国
起止时间：
2017-10-01 至 2022-09-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1740251&HistoricalAwards=false
关键词：
SI2 SSE Software Semiconductor Electrochemical

项目摘要

The importance of materials interfaces is apparent when considering key industrial segments such as the microelectronics, chemical, energy, and biomedical industries. Interfaces and surfaces often control the properties of materials and the interface structure and chemistry are one of the most important, yet least understood, aspects of materials synthesis and functionalization. Materials interfaces come in a broad variety, ranging from solid/solid interfaces in semiconductor hetero-structures to solid/liquid interfaces in electrochemistry and biomaterials, and solid/vapor interfaces in chemical vapor deposition and free-standing 2D materials. Despite their diversity, all interfaces present a common set of challenges for computational studies. This project will develop a sustainable software package that enables ab initio simulations of materials interfaces in various environments that extends the current state of the art by adding functionality and increasing performance. The software tools will impact the development and the design of novel materials that broadly benefit society in the fields of catalysis, electrochemistry, battery technologies, and electronic devices.The goal of this project is to develop a comprehensive and sustainable Software for Semiconductor and Electrochemical Interfaces (SSEI) that provides various continuum models and couples them to ab initio simulations. The SSEI package will enable an efficient and accurate description of a wide variety of materials interfaces that are important for application in energy technologies, corrosion research, electronic devices, and 2D materials. The SSEI is based on the VASPsol module developed by the PI and will be developed primarily for direct use as a module in VASP. For future extension of the software to other DFT codes, the project will provide a portable software interface and detailed documentation. The software design goals are to develop SSEI into (i) a sustainable scientific tool, (ii) significantly extend its functionality to nonlinear models and arbitrary electrostatic boundary conditions, and (iii) increase its performance. These complementary goals will be achieved through an expansion of the developer and user base, a transition to portable software interfaces and data structures, and the addition of modular algorithms for functionality and performance enhancements. All developments will make extensive use of object-oriented programming principles and software design patterns to speed up the development process and aid maintainability. The SSEI package provides the predictive tools for materials interfaces that have the potential to transform the use of ab initio methods to advance our fundamental knowledge and enable the design and optimization of materials interfaces for better catalysts, battery electrodes, electronic junctions, and corrosion resistance.This project is supported by the Office of Advanced Cyberinfrastructure in the Directorate for Computer and Information Science and Engineering and the Division of Materials Research in the Directorate of Mathematical and Physical Sciences.

当考虑关键的工业领域，如微电子，化学，能源和生物医学行业时，材料界面的重要性是显而易见的。界面和表面通常控制材料的性质，界面结构和化学是材料合成和功能化的最重要但最不了解的方面之一。材料界面有很多种，从半导体异质结构中的固体/固体界面到电化学和生物材料中的固体/液体界面，以及化学气相沉积和独立2D材料中的固体/气相界面。尽管它们的多样性，所有接口提出了一套共同的挑战，计算研究。该项目将开发一个可持续的软件包，该软件包能够在各种环境中对材料界面进行从头模拟，通过增加功能和提高性能来扩展当前的技术水平。该软件工具将影响新材料的开发和设计，在催化、电化学、电池技术和电子设备领域广泛造福社会。本项目的目标是开发一个全面和可持续的半导体和电化学界面软件（SSEI），提供各种连续模型，并将其与从头算模拟相结合。SSEI软件包将能够高效准确地描述各种材料界面，这些界面对于能源技术、腐蚀研究、电子设备和2D材料的应用非常重要。SSEI以PI开发的VASPsol模块为基础，将主要作为VASP中的一个模块直接使用。为了将来将软件扩展到其他DFT代码，该项目将提供一个便携式软件接口和详细的文档。软件设计目标是将SSEI开发成（i）可持续的科学工具，（ii）将其功能扩展到非线性模型和任意静电边界条件，以及（iii）提高其性能。将通过扩大开发人员和用户基础、过渡到可移植软件接口和数据结构以及增加模块化算法以增强功能和性能来实现这些互补目标。所有的开发都将广泛使用面向对象的编程原则和软件设计模式，以加快开发过程并帮助维护。SSEI软件包为材料界面提供了预测工具，这些工具有可能改变从头算方法的使用，以推进我们的基础知识，并使材料界面的设计和优化成为可能，以获得更好的催化剂，电池电极，电子结，该项目得到了计算机和信息科学与工程局高级网络基础设施办公室的支持，数学和物理科学理事会材料研究部。