第一性原理研究金属-(V,VI,VII)族材料的热电性质及原理探索

项目名称： 第一性原理研究金属-(V,VI,VII)族材料的热电性质及原理探索

项目编号： No.11474283

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 张永胜

作者单位： 中国科学院合肥物质科学研究院

项目金额： 90万元

中文摘要： 热电材料能够把废弃的热能转化为有用的电能，这将对能源日益紧张的今天是有益的补充。虽然热电材料有着广泛的应用前景，但是现有的热电材料依然面临着转化效率偏低的问题，因此加速寻找高效的热电材料以及探索高性能热电材料的机理是科研界面临的重要课题之一。在本项目中，申请人将通过对具有特异结构的金属-(V,VI,VII）二元以及三元化合物进行大规模理论计算以筛选出对环境友好，并且价格便宜的优秀热电材料。此方法克服了实验中材料的合成制备以及测试的困难，能够大大缩短高效热电材料的研发周期。通过对材料电子结构的分析，申请人将探索优秀热电材料所具有的物理规律，如材料结构，原子间成键，共价键强弱，电子转移，孤对电子等对热电材料性质的影响，发展相关热电材料设计理论，并以此为依据来预测或设计出实验上尚未合成过的新型热电材料。由本项目所产生的半导体材料数据库不但对热电材料，也对其他半导体产业和绝热材料有着重要的意义。

中文关键词： 第一性原理；晶格动力学；电子结构；热导率；高通量

英文摘要： The most fundamental challenge we face in the 21st century is the impending energy crisis. Scientists face this challenge by working to reduce fossil fuel usage, increase the usage of renewable energy resources such as solar energy, and by converting waste heat generated by power plants, vehicles or even living beings into electricity. Thermoelectric materials (TE) can directly convert waste heat into electricity, and vice versa. However, the energy-conversion efficiency of current thermoelectric materials is not high enough to make wide-spread use economical. Thus the one of the most important projects in the scientific communities is to discover the high-efficiency thermoelectric materials and explore the mechanism. In the proposal, the applicant will compute all metal-(V,VI,VII) two- or three-component compounds with unusual crystal structures and screen the environment-friendly, low-cost and high-efficiency thermoelectric materials. The high-throughput computations overcome the difficulties to synthesize and analyze the possible TE candidates during the experimental measurements, and accelerate the discovery of high-efficiency novel thermoelectric materials. On the basis of our electronic structure analyses, the applicant will explore the common physical features of discovered high-efficiency thermoelectric materials, such as crystal structures, the strengths of covalence bonds, electron transfers, lone-pair electrons and etc. This would motive us to develop a new thermoelectric theory, which is used to predict or design novel thermoelectric materials that have not been synthesized from experiments. Moreover, the semiconductor database generated by our high-throughput computations will not only be useful in the discovery of novel thermoelectric materials, but also provide significantly useful information for the other semiconductor technologies (such as solar-energy materials, optical materials, etc) and thermal insulation materials.

英文关键词： density-functional theory;lattice dynamics;electronic structure;thermal conductivity;high-throughput