Time Dependent Theory for Electronic Structure of Semiconductor Clusters

在这项研究中，在化学部理论和计算化学项目的职业发展奖的支持下，正在开发模型来表征纳米尺寸的半导体微晶的电子结构和光谱，例如硒化镉。特别强调的是确定形状、大小和表面特征在影响这些微晶性能方面的作用。正在广泛使用为这些研究开发的计算机代码。半导体材料如硒化镉的微晶在新型电子器件的发展中起着非常重要的作用。在这项研究中，正在发展和利用理论和计算方法来表征这些晶体的电子和光学性质。

In this study supported by a Career Advancement Award from the Theoretical and Computational Chemistry program of the Chemistry Division models are being developed to characterize the electronic structure and spectra of nanoscale size semiconductor crystallites such as cadmium selinide. Special emphasis is being placed on determining the role of shapes, sizes, and surface characteristics in influencing the properties of these crystallites. Extensive use is being made of computer codes developed for these studies. %%% Tiny crystals of semiconducting materials such as cadmium selenide are very important in the development of new electronic devices. In this study theoretical and computational methods are being developed and utilized to characterize the electronic and optical properties of these crystals.