摘要
锑烯是一种新兴的具有多种新奇特性的二维材料。本文基于密度泛函理论的第一性原理方法,主要研究了Li、Na、K原子在锑烯表面的吸附和扩散行为。结果显示,Li、Na、K原子在锑烯表面吸附时,具有较大的吸附能,分别为-2.36 e V,-1.84 e V和-1.60 e V。通过引入垂直于衬底指向吸附原子的外电场,发现它们的吸附能和转移电荷都随着外加电场的增加而增加,其中对K原子的吸附能和转移电荷影响最显著。采用Climbing Image-Nudged Elastic Band(CI-NEB)的方法研究得出Li、Na和K在锑烯表面的扩散行为都具有较小的扩散势垒,其中Li为0.09e V,Na为0.08 e V,而K仅有0.04 e V,这有利于碱金属原子在锑烯表面的扩散。研究结果为进一步了解锑烯的性质和应用推广提供了基础理论支持。
Antimonene is a new kind of two-dimensional material with many novel properties.In this paper,the adsorption and diffusion behavior of Li,Na and K atoms on the surface of antimonene are investigated based on first-principles density function calculations.It turns out that adsorption behaviors of Li,Na and K atoms on the surface of antimonene are all have the large adsorption energy.Such as-2.36 eV,-1.84 eV and-1.60 eV,respectively.At the same time,the effect of an external electric field perpendicular to the substrate on the adsorption behavior has also been studied,we find that the adsorption energies and the amounts of charges transfer increase with the enhanced electric field intensity,and among them the most significant influence on K atoms.The diffusion behavior is investigated by the CI-NEB method,it shows that the diffusion behaviors of Li,Na and K atoms on the surface of antimonene are all have the small energy barrier.For example,0.09 eV,0.08 eV and 0.04 eV for the Li,Na and K atoms,respectively.This can helpful for diffusion of Li,Na and K atoms on the surface of antimonene.Our theoretical findings provide the basic support for further understanding the properties and application of antimonene.
作者
黄桃花
郭纪源
孙晨立
陈雷
HUANG Tao-hua;GUO Ji-yuan;SUN Chen-li;CHEN Lei(College of sciences,Jiangsu University of Science and Tecnology,Zhenjiang 212003,China)
出处
《人工晶体学报》
EI
CAS
CSCD
北大核心
2018年第3期635-641,共7页
Journal of Synthetic Crystals
基金
国家自然科学基金青年基金(11304128)
东南大学生物电子学国家重点实验室开放研究基金资助课题(2055031601)
关键词
锑烯
二维材料
第一性原理
吸附
扩散
antimonene
two-dimensional material
first-principle
adsorption
diffusion
