新型Janus二维材料VSiN3电子结构和电极化特性的理论研究

Theoretical study on the electronic structure and electric polarization properties of a new Janus two-dimensional material VSiN3

  • 摘要: 由于存在本征的电极化和内建电场,Janus二维材料可作为潜在的光催化水分离、太阳能电池和“自旋–谷”电子材料. 然而,目前实现Janus二维材料的主要方法为采用同族元素进行表面原子替换,而固有Janus构型的二维材料却鲜有报道. 通过第一性原理计算,文章系统地研究了一种新型稳定的Janus二维材料VSiN3的电极化特性和电子特性. 它的表面功函数差异可达0.93 eV,估算的内建电场强度为0.21 eV/Å. 进一步的电子结构计算表明,VSiN3是本征的间接带隙半导体,其禁带宽度为1.70 eV. 研究发现VSiN3的价带顶和导带底存在van Hove反常,可以通过载流子掺杂实现Stoner铁磁相变. 通过对VSiN3的电子结构及其应力效应的深入分析,得出VSiN3能够作为优秀的二维电子材料和Stoner铁磁相变材料.

     

    Abstract: Due to their intrinsic electric polarization and built-in electric field, Janus two-dimensional materials have potential applications in photocatalytic water splitting, solar cells, spintronics and valleytronics. However, the current method for constructing Janus two-dimensional materials is to substitute the surface atoms with the same group elements. Two-dimensional materials with inherent Janus configurations have been rarely reported. In this work, using first principles calculations, we systematically study the electronic properties and electric polarization properties of a new stable Janus two-dimensional material VSiN3. Its surface work function difference can reach 0.93 eV, and the estimated built-in electric field strength is 0.21 eV/Å. Further electronic structure calculations demonstrate that VSiN3 is an intrinsic indirect semiconductor with the bandgap of 1.70 eV. We found that there is the van Hove singularity at the valence band top and conduction band bottom, making it possible for carrier doping to achieve the Stoner ferromagnetic phase transition. Through in-depth analysis of the electronic structure and strain effects, we conclude that VSiN3 can serve as a potential optoelectronic material and Stoner ferromagnetic material.

     

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