Electronic Properties and Growth of Semiconductors

对宽禁带半导体的电子特性和生长进行了全面的理论研究。对金刚石生长机理的研究将主要集中在原子层外延工艺和阶梯流生长方面。氮化铝和氮化镓的研究将集中在天然缺陷、化学计量效应、掺杂和杂质掺入等方面。对于氮化铝，将确定导致负电子亲和的条件。将与实验学家进行广泛的互动。将使用量子分子动力学，辅以半经验方法。代码将主要在大规模并行计算机上运行，算法将根据需要开发。这项理论研究将集中在一类重要的半导体材料上。这些研究将采用先进的计算方法，包括大规模并行计算机。特别有趣的是强调这些材料的生长过程。＊＊＊

9408437 Bernholc A comprehensive theoretical investigation will be done of the electronic properties and growth of wide band gap semiconductors. The studies of growth of diamond will concentrate on mechanisms and focus mainly on atomic layer epitaxy processes and step-flow growth. The studies of aluminum nitride and gallium nitride will focus on native defects, stoichiometry effects, and doping and impurity incorporation. For aluminum nitride, conditions leading to negative electron affinity will be identified. There will be extensive interactions with experimentalists. Quantum molecular dynamics will be used, supplemented with semi-empirical methods. Codes will be run primarily on massively parallel computers and algorithms will be developed as required. %%% This theoretical research will focus on an important class of semiconducting materials. Advanced computational methods will be utilized in these investigations including massively parallel computers. Of particular interest is the emphasis on growth processes for these materials. ***