锑烯的第一性原理研究  

STUDY OF ANTIMONENE BY FIRST-PRINCIPLES

作　　者：胡可[1] 徐甲芍 金凡 HU Ke;XU Jia-shao;JIN Fan(Nanyang Institute of Technology,Nanyang 473004,China)

机构地区：[1]南阳理工学院,河南南阳473004

出　　处：《南阳理工学院学报》2025年第2期48-52,58,共6页Journal of Nanyang Institute of Technology

基　　金：河南省科技计划项目(232102211032);南阳市科技计划项目(24KJGG036)。

摘　　要：利用第一性原理方法研究了β相锑的电子结构和振动模式。发现锑烯原子不在同一平面上。锑烯5s、5p x、5p y和5p z轨道都对锑烯中锑原子之间形成的键有贡献,5p z对sp 3杂化轨道有特殊贡献。文中计算的锑烯的禁带宽度为1.804 eV。同时,β相锑烯的声子谱表明,锑烯有6支晶体格波,分为3支声学格波和3支光学格波。在D 3d对称的锑烯中,只有E g和A 1g在群论和第一性原理计算中具有拉曼活性。E g和A 1g的相应拉曼频率分别为183.93 cm-1和211.30 cm-1。First-principles and group theory methods are used to study the electronic structure and vibration mode ofβ-phase antimonene in this paper.It is found that the atoms of antimonene are not in the same plane.And antimonene presents 5s,5p x,5p y and 5p z orbitals are all contribute to the bond formed between antimony atoms in antimonene and 5p z has a special contribution to the sp 3 hybrid orbit.And the band gap of antimonene is 1.804eV in the paper.At the same time,the phonon spectrum ofβ-phase antimonene shows that antimonene has 6 lattice waves,which are divided into 3 acoustic lattice waves and 3 optical lattice waves.Only E g and A 1g has Raman activity in group theory and first-principles calculation in antimonene with D 3d symmetry.It is found that E g has a double degenerate characteristic.And the corresponding Raman frequencies of E g and A 1g are 183.93cm-1 and 211.30cm-1,respectively.

关 键 词：锑烯 第一性原理 群论 声子色散 拉曼光谱 

分 类 号：O482[理学—固体物理]