IVA族和IIIA-VA族半导体复合材料结构性质与弱相互作用机制的理论研究

分子间和分子内相互作用的研究对于物理、化学、生物学等众多学科领域具有极其重要的意义。其中，定量地描述弱相互作用的本质、强度、以及其对物质结构性质的影响等问题仍然存在相当的难度和局限性。近几年来，随着理论计算方法的深入和计算机性能的提高，大体系弱相互作用力的计算已成为了可能。本项目改进和发展了传统的密度泛函理论方法，系统计算了无机半导体体相晶体及其表面的结构、力学、热力学等基本性质，同时研究了苯衍生物等有机小分子吸附在IVA族和IIIA-VA族无机半导体表面的界面问题。通过引入长程范德华力，深入探讨了复合材料分子-分子和分子-衬底之间相互作用的机理，揭示出分子间弱相互作用对材料结构和性能的影响，从而为新型有机/无机复合材料设计提供理论依据。

The theory of intermolecular and intramolecular interactions is as important in physics as in chemistry and biology. While an accurate description of weak intermolecular interactions, as well as their influence on the structure and properties of matter remains a big challenge. Recent developments in methodology and computing capability make it possible to carry out theoretical study of intermolecular interactions in complex materials. In this proposal, we develop novel methods for treating van der Waals interactions in solids in the context of density-functional theory. Our model systems contain IVA and IIIA-VA groups inorganic semiconductors, their surfaces, and organic molecule/inorganic semiconductor interfaces. We assess how van der Waals interactions affect the structural, mechanical, and thermodynamic properties of those materials. The current study of different intra- and intermolecular interactions enables us to understand the adsorption mechanism on the interface and to design novel organic/inorganic hybrid materials.