低维过渡金属硫化物光电性质的调控及其光催化剂的设计

Transition metal dichalcogenides (TMDCs) are in particular eye-catching because of their abundant and unique electronic structures which promise to bring a whole new platform for regulation of intrinsic properties of materials. Low-dimensional TMDCs can express outstanding peculiarity in optics, electricity, magnetism and catalysis due to quantum size and quantum-confined effect, they have widely application prospect. This project aims at regulating photoelectric properties of low-dimensional TMDCs and designing ideal TMDCs-based photocatalysts based on first-principles calculations. By applying external field, surface modification, edge passivation, doping, surface topography controlling, building heterojunction, we will systematically study the properties of excitonic absorption,relaxation of light excited hot carriers and electron-phonon interaction to the light excited carriers. Additionally, we will design ideal photocatalysts with good stability, high catalytic activity and strong optical absorption. Furthermore, the project will promote the application and development of TMDCs materials in photoelectric catalysis field.

过渡金属硫化物由于丰富的元素组成和电子结构，为本征性能的调控提供了崭新的材料平台。其低维材料受量子尺寸效应和量子限制效应的作用，在光、电、磁、催化等领域展现出优异的特性，具有广阔的应用前景。本项目拟采用第一性原理的方法，对低维过渡金属硫化物光电性质进行调控，并设计出理想的基于低维过渡金属硫化物的光催化剂。通过外场作用、表面修饰、边界钝化、掺杂、表面形貌控制、构建异质结等方式，系统地研究激子光吸收性质、光激发热载流子弛豫及其与电-声子相互作用等光学性质。在此研究基础上设计出稳定性好、催化活性高、光吸收强的理想光催化剂。进而促进当前热门的过渡金属硫化物材料在光电、催化领域的实际应用和开发。

本项目研究了低维过渡金属硫化合物（TMDCs）的光、电、磁和催化性质，通过水热法、化学气相沉积法制备出ReS2、MoS2等纳米材料，通过参数调控，探究其光电催化性质；同时，采用第一性原理计算，通过边界钝化、表面修饰、外场作用、表面形貌控制、构建异质结等方式，设计出新型低维过渡金属硫化物基光催化剂，从稳定性、电子结构、光吸收、催化活性等角度分析其光电催化性能，以获得高效稳定的光催化纳米电子器件；实现低维过渡金属硫化合物在光、电、磁、催化领域的应用。