项目来源

国家自然科学基金(NSFC)

项目主持人

崔萍

项目受资助机构

中国科学技术大学

项目编号

11722435

立项年度

2017

立项时间

未公开

项目级别

国家级

研究期限

未知 / 未知

受资助金额

130.00万元

学科

数学物理科学-物理学Ⅰ-凝聚态物性Ⅱ:电子结构、电学、磁学和光学性质-表面、界面和低维系统的电子结构及电学性质

学科代码

A-A04-A0402-A040204

基金类别

优秀青年科学基金项目-优秀青年科学基金项目

关键词

第一性原理 ; 二维材料 ; 生长机理 ; 电子性质 ; 自旋电子学 ; First principles ; two-dimensional materials ; growth mechanisms ; electronic properties ; spintronics

参与者

未公开

参与机构

未公开

项目标书摘要：申请人研究领域为计算材料物理。近五年主要围绕二维层状材料，运用基于第一性原理的多尺度模拟与计算，从非平衡生长机理、形貌控制到物性优化开展系统的基础研究。主要成果：生长机理：揭示过渡金属二硫族化合物锯齿型金属边存在普适的自钝化重构模式；预言通过边缘重构控制二硒化钼生长的形貌实现条带生长，并为实验验证；预言单层蓝磷“半层—半层”生长的新机制；提出高掺杂浓度、高有序度氮掺杂石墨烯的新颖动力学通道。物性优化：预言通过碳四元环结构控制石墨烯条带的自旋通道，实现自旋开关器件；发现二维半导体材料的激子结合能与准粒子能隙之间存在普适的线性标度关系；预言石墨烯限域下镍表面可成为理想的产氢平台。共发表SCI论文31篇，包括1篇Nat.Commun.,6篇Phys.Rev.Lett.,4篇Nano Lett.,1篇J.Am.Chem.Soc.;这12篇文章中有7篇申请人为第一或通讯作者;SCI总引用614次。后续将针对二维材料从结构控制到物性优化研究领域中一系列挑战性基础科学问题开展多尺度计算与理论研究。具体材料体系包括单一材料的纳米条带和不同材料的横向异质结。物性主要集中在体系的光学响应与自旋电子学性质。

Application Abstract: The research area of the applicant is on computational materials physics.During the past five years,the applicant has carried out systematic studies of the non-equilibrium growth mechanisms,structural control,and property optimization of two-dimensional(2D)layered materials based on first-principles multi-scale modeling and simulations.The main research accomplishments include:Growth mechanisms:discovery of a universal reconstruction pattern along the metal-terminated zigzag edges of transition metal dichalcogenides,characterized by an intriguing self-passivation mechanism;prediction and experimental validation of controlled growth of MoSe2 nanoribbons by edge reconstruction via a bottom-up approach;prediction of an unusual half-layer-by-half-layer growth mechanism of a blue phosphorene monolayer on a GaN(001)substrate;proposal of a novel kinetic pathway towards epitaxial growth of highly ordered N-doped graphene.Property optimization:prediction of a topological square-shaped carbon tetragon structure that is capable of regulating the spin channels along the two edges of zigzag graphene nanoribbons,thus realizing a conceptual design of a novel spin switch device;discovery of a striking linear relationship between the exciton binding energy and quasi-particle band gap of 2D materials using the state-of-the-art many body approach;prediction of graphene-covered Ni shifted to the peak of the well-known volcano curve as an effective,stable,and economical catalytic platform for hydrogen evolution reaction(HER).A total number of 31 papers have been published in peer-reviewed journals,including one in Nat.Commun.,six in Phys.Rev.Lett.,four in Nano Lett.,and one in J.Am.Chem.Soc.;among these twelve papers,the applicant served as the first or corresponding author on seven of them;the total citation is 614.The future research will focus on addressing a line of challenging fundamental problems of timely importance from structural control to property optimization within the fast expanding area of 2D materials,using multi-scale computational and theoretical methods.The systems of interest include nanoribbons of elemental 2D materials and their related lateral heterostructures.The properties to be explored will be focused on optical and spintronic aspects.

项目受资助省

安徽省