卤化锑烯电子结构的第一性原理计算

First-principles calculations on electronic structures of halogenated antimonene

采用基于密度泛函理论的第一性原理计算研究了卤化锑烯的晶体结构和电子结构。形成能的计算表明四个体系都是能量稳定的,在实验上是可能制备出来的,并且能量稳定性按SbF>SbCl>SbBr>SbI的顺序递减。电子能带结构计算结果表明4种卤化锑烯都是非磁性的半金属,并且导带和价带线性相交于费米能级处的K点,显示出狄拉克锥的存在。态密度计算结果显示卤化锑烯中的狄拉克锥主要来源于Sb原子p轨道的贡献。研究表明,经过化学修饰(卤化),宽带隙的锑烯可以转化为狄拉克材料,这种材料在未来的高性能器件中有着潜在的应用价值。

Using first principle calculations based on density functional theory(DFT),the crystal structures and electronic structures of halogenated antimonene are investigated.Formation energy calculations reveal that all three systems are energetically stable and may be synthesized in experiment.Moreover,the energy stability of halogenated antimonene decrease with the sequence of SbF>SbCl>SbBr>SbI.The calculation of electronic band structure demonstrate that all the four kind of halogenated antimonene are non-magnetic semimetal.And two energy bands cross linearly at the K point,forming an obvious Dirac cone that lies exactly at the Fermi level.The results of density of states(DOS)show that the Dirac cone originates from the Sb-p orbitals.It is shown that wide-band gap antimonene would turn into Dirac materials when chemically decorated by halogen groups.