Computer-aided design of functional materials for optoelectronic application

点击翻译按钮获取中文摘要

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.).