NbIrTe_(4)电子结构和非线性光学性质的第一性原理研究  

Electronic Structure and Nonlinear Optical Properties of NbIrTe_(4)with First-Principles Method

作　　者：许永姜 李洋[1,2] 邓晓华[2] 沈云[1,2] Xu Yongjiang;Li Yang;Deng Xiaohua;Shen Yun(School of Physics and Materials Science,Nanchang University,Nanchang 330031,Jiangxi,China;Institute of Space Science and Technology,Nanchang University,Nanchang 330031,Jiangxi,China)

机构地区：[1]南昌大学物理与材料学院,江西南昌330031 [2]南昌大学空间科学与技术研究院,江西南昌330031

出　　处：《光学学报》2024年第16期237-243,共7页Acta Optica Sinica

基　　金：国家自然科学基金重大科研仪器研制项目(61927813)。

摘　　要：通过第一性原理详细研究了第Ⅱ类外尔半金属NbIrTe_(4)的电子结构,计算了其拓扑表面态光谱。结果表明,NbIrTe_(4)的表面费米弧的连接性强烈依赖于材料终止表面的类型。对NbIrTe_(4)体光伏效应的研究结果表明,NbIrTe_(4)的位移电流响应在太赫兹范围出现较大的峰值,证明了其表面光电效应可被用于高效太赫兹光电探测器设计。Objective Terahertz waves have emerged as a focal point in contemporary scientific research due to their unique physical properties.The distinctive region of the waveband exhibits characteristics such as low energy and easy absorption by the atmospheric environment,posing considerable technical challenges to terahertz detection technology—a core technology in this domain.Particularly at room temperature,there are numerous constraints related to photosensitive materials for detection,device sensitivity,response speed,and technical cost.This paper focuses on the study of topological semimetal materials and performs calculations on the electronic structure and nonlinear optical properties of the Weyl semimetal NbIrTe_(4).The research indicates that based on the gapless topological band structure,Weyl semimetals can not only detect terahertz radiation but also generate photocurrents,thus holding promise for efficient terahertz detection at room temperature.This study aims to predict the terahertz detection potential of NbIrTe_(4)through systematic research and analysis,providing a scientific foundation for exploring efficient terahertz photosensitive materials,thereby advancing innovation in terahertz detection technology and fostering its broad application across various practical fields.Methods This study initially employs the finite displacement method to analyze the phonon spectrum of NbIrTe_(4),confirming its dynamical stability.Subsequently,the complex topological band structure of this TypeⅡWeyl semimetal NbIrTe_(4)is meticulously examined using first-principle calculations,revealing special surface states and Fermi arc states on the(001)plane with the aid of the surface Green’s function method.Finally,by investigating the bulk photovoltaic effect at low frequencies via the method of maximally localized Wannier functions,the photovoltaic response of the material is elucidated through an analysis of the conductivity tensor of displacement current allowed by symmetry,with a particular emphasis on its optic

关 键 词：材料 光电效应 外尔半金属 电子结构 拓扑表面态 太赫兹光电探测 

分 类 号：O472[理学—半导体物理]