The origin of the high work function of chlorinated indium tin oxide
The origin of the high work function of chlorinated indium tin oxide
复制标题
氯化氧化铟锡高功函数的由来
DOI：
10.1038/am.2013.33
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发表时间：
2013-08-01
影响因子：
9.7
通讯作者：
Lu, Zheng-Hong
中科院分区：
文献类型：
--
作者：
Huang, Peng-Ru;He, Yao;Lu, Zheng-Hong
利用密度泛函理论计算研究了卤化，特别是Cl和F对氧化铟锡（ITO）表面功函数的影响。我们发现，卤素诱导的强表面偶极子层，而不是ITO的电化学电位（即费米能级）的变化，导致功函数的急剧增加。但f包覆ITO的功函数比cl包覆ITO的功函数要小。这个结果与众所周知的事实相矛盾，即F的电负性比Cl强得多。详细的计算表明，电负性和原子尺寸共同促成了Cl-ITO的超高功函数。此外，两种体系的功函数随表面卤素覆盖率的增加而线性增加，这与实验数据一致。
The impact of halogenation, in particular Cl and F, on the work functions of indium tin oxide (ITO) surfaces was studied using density functional theory calculations. We found that a strong surface dipole layer induced by the halogen, rather than a change in the electrochemical potential (that is, Fermi level) of the ITO, led to a dramatic increase in the work function. However, the work function for F-coated ITO was lower than that of Cl-coated ITO. This result contradicts the well-known fact that F is much more electronegative than Cl. Detailed computations reveal that both electronegativity and atomic size collectively contribute to the extraordinarily high work function of Cl-ITO. Additionally, the work function increases linearly with increasing surface halogen coverage for both systems, which was consistent with experimental data.