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采用第一原理方法计算了氧化铟(In2O3)及氧化铟锡(ITO)材料中In2O3(100)和ITO(100)表面结构特征及氧化性气体O2和还原性气体NH3在该表面的成键机理、表面结构和表面电荷分布等性质.计算结果表明,In2O3及ITO薄膜表面的金属原子在优化过程中会向表面方向膨胀,而次外层氧原子则由于膨胀程度不同形成了两种配位环境的表层氧原子.吸附在表面上的O2分子对称轴平行于表面,由于表层金属原子d轨道电子流向O2的空π*反键轨道,在表面层中形成大量空穴,提高材料空穴注入效率,相反NH3中氮原子sp3杂化轨道电子流入表层金属原子的空轨道不利于材料提供空穴.
The first-principle method was used to calculate the surface structure of In2O3 (100) and ITO (100) in indium oxide (In2O3) and indium tin oxide (ITO) materials and the bonding mechanism between oxidizing gas O2 and reducing gas NH3 , The surface structure and surface charge distribution, etc. The calculated results show that the metal atoms on the surface of In2O3 and ITO films swell to the surface during the optimization process, while the oxygen atoms in the outer layer form two coordination environments due to the different degrees of swelling Of surface oxygen atoms adsorbed on the surface of the symmetry axis of O2 molecules parallel to the surface, due to surface metal atoms d orbital electrons flowing to the O2 π * anti-bonding orbit, in the surface layer to form a large number of holes to improve the material hole injection efficiency On the contrary, NH3 sp3 hybrid orbital electrons into the surface of the metal atoms of the empty orbit is not conducive to the material to provide holes.