主族金属硫属化合物因其新颖的拓扑结构和独特的催化、吸附、离子交换、光电导体、光致发光、非线性光学和半导体性能而倍受关注。本项目综合利用量子力学、分子力学和理论物理的基本理论，从态密度、波带结构、电子结构等方面出发，探究该类化合物的微观结构和性质。根据实验获得的晶体结构构建中心模型，优化晶体结构，计算体系的电荷、分波态密度、能带结构、能隙，模拟体系的光物理性质。通过比较不同主族元素、阴离子、过渡元素在微观和宏观上对材料性质的影响，探究材料的结构与性能的变化规律。该项目的研究有助于了解硫属化合物的相关性质，可帮助实验工作者调控材料的作用，修饰材料的结构，设计并合成新的功能材料，为寻找具有特殊功能的材料提供重要的理论依据；还可为该类化合物在实际生产中的运用提供更多有价值的信息，对材料的推广应用有十分重要意义。

The chalcogenidometalates materials of the main group have attracted considerable interest,because of their unique topologic structures and integrating properties of unique catalysis, adsorption, ion exchange, photoconductor, photoluminescence, nonlinear optics and semiconductor properties..In the project, attempt is made to make a thorough inquiry the microstructure and properties of the compounds from quantum chemistry, molecular mechanics from the density of States and band structure, electronic structure.The modele is made according to the experimental crystal structure and optimize crystal structure as well as calculate charge,partial density of states, band structure, energy gap, the performance of semiconductor.comparing the different main group elements, anionic, transition elements in micro and macro effects on material properties,We explore the changes of structure and properties of different materials by comparing the different main group elements, anionic, transition elements in micro and macro effects on material properties.This research is good help to understand the properties of chalcogenide compounds, can help experimentalists control material function, modified the structure of the material, design and synthesis of new functional materials, provide an important theoretical basis for materials with special functions; also can provide more valuable information for the use of the compounds in in practical production. It is significant for the promotion and application of materials.