摘要
针对Nb-Si-N纳米复合薄膜在沉积过程中各原子的成核过程和生长取向,采用基于密度泛函理论(DFT)第一性原理超软赝势平面波计算方法分别计算了Nb、Si、N各单原子在NbN(001)表面6个对称位的吸附作用和迁移过程。吸附作用的计算获得各原子的势能面,其中Nb在NbN(001)表面最低能量位置为HL位,N、Si最低能量位置处于HL位与TopN位之间。势能面计算结果确定各单原子在NbN(001)表面迁移的路径分别为,Nb原子和Si原子均为从TopN位置迁移到HL位置;N原子分别从TopNb位置和TopN-HL位置迁移到HL位置。Nb、Si、N各单原子在NbN(001)表面迁移激活能分别为0.32,0.69和1.32eV。
The adsorption and pathways processes of atomistic Nb,Si and N at some high symmetry sites on NbN(001)surface were studied with the first principle method which is based on density functional theory(DFT).The investigation presents some results.The potential energy surface(PES)was obtained by calculating the adsorption of Nb,Si and N atom on NbN(001).Nb atom on NbN(001)surface of the lowest energy position was HL,but,lowest energy position of N and Si atom between the HL and TopN.By the results of potential energy surface calculations,the minimum energy paths(MEP)of the single-atom on NbN(001)surface diffusion:Nb and Si atom were diffused from TopN to HL position;N atom was diffused from TopNb and the TopN-HL to HL position respectively.The diffusion energy of Nb,Si and N atom on NbN(001)surface were0.32,0.69 and 1.32 eV,respectively.
出处
《功能材料》
EI
CAS
CSCD
北大核心
2015年第5期5089-5094,共6页
Journal of Functional Materials
基金
国家自然科学基金资助项目(50845065)
内蒙古自治区自然科学基金资助项目(2014MS0516
2010Zd21)
内蒙古科技大学创新基金资助项目(2012NCL050)
关键词
Nb-Si-N
表面吸附
表面迁移
密度泛函计算
niobium nitride
surface adsorption
surface diffusion
density functional calculation
