Computer-aided design of functional materials for optoelectronic application

光电应用功能材料的计算机辅助设计

• 批准号: RGPIN-2015-04518
• 负责人: Rubel, Oleg
• 金额: $ 1.75万
• 依托单位: McMaster University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=633000
• 关键词: Computer; aided; design; functional; materials

Today finite element simulations are routinely used in engineering for analysis of various design alternatives. However, the role of computer modelling in exploration of novel materials is often limited to interpretation of experimental observations rather than facilitation the discovery of materials with properties tailored to specific applications. The success of a computer-aided material design approach relies on an ability of the theory to relate the atomic structure of novel compounds to their properties from first principles, i.e., ideally without any prior empirical knowledge. The proposed research program aims at advancement of quantum-mechanical approaches to the simulation and invention of novel functional materials for a broad spectrum of optoelectronic applications (lasers, solar cells, light emitting diodes, etc.).

今天，有限元模拟通常用于工程分析各种设计方案。然而，计算机建模在探索新材料中的作用通常仅限于解释实验观察结果，而不是促进发现具有特定应用特性的材料。计算机辅助材料设计方法的成功依赖于该理论将新化合物的原子结构与其第一原理性质联系起来的能力，即，理想情况下没有任何先验经验知识。拟议的研究计划旨在推进量子力学方法，以模拟和发明新型功能材料，用于广泛的光电应用（激光器，太阳能电池，发光二极管等）。