双轴应变条件下单层MoSe_(2)电子结构和拉曼光谱的第一性原理计算  

First principles calculation of electronic structure and Raman spectra of monolayer MoSe_(2)under biaxial strain

作　　者：张毅宁 冯金娇 钟志强 ZHANG Yi-Ning;FEN Jin-Jiao;ZHONG Zhi-Qiang(Anshan Normal University,School of Physical Science and Technology,Anshan 1140007,China;Tianjin Normal University,College of Physical and Material Sciences,Tianjin 300378,China)

机构地区：[1]鞍山师范学院物理科学与技术学院,鞍山114007 [2]天津师范大学物理与材料科学学院,天津300378

出　　处：《原子与分子物理学报》2023年第1期144-150,共7页Journal of Atomic and Molecular Physics

摘　　要：二硒化钼的层间相互作用强,单层结构具有更低的带隙和更好的稳定性.由于独特的光学性质和优异的电学性能受到研究人员的广泛关注.本文基于密度泛函理论的第一原理,计算和分析了在双轴拉伸压缩应变条件下单层MoSe_(2)能带结构,拉曼光谱和声子谱的变化规律以及性质产生的原因.在拉伸压缩应变作用下,直接带隙转变为间接带隙.当拉伸应变达到12%时,材料发生半导体-金属相变.当压缩应变达到6%时,声子谱中开始出现虚频率,表明结构开始变得不稳定.Molybdenum selenide has stronger interlayer interaction,lower band gap and better stability.Due to its unique optical properties and excellent electrical properties,it has attracted extensive attention of researchers.Based on the first principles of density functional theory,band structure,Raman spectrum and phonon spectrum of monolayer MoSe_(2)under biaxial tensile and compressive strain are calculated and analyzed.Under the action of tensile and compressive strain,the direct band gap changes to the indirect band gap.When the tensile strain reaches 12%,the semiconductor metal phase transition occurs.When the compressive strain reaches 6%,the virtual frequencies begin to appear in the phonon spectrum,indicating that the structure begins to become unstable.

关 键 词：单层MoSe_(2) 第一性原理 拉曼光谱 声子谱 

分 类 号：O734[理学—晶体学]