Contrasting the Theoretical Properties of Hydrogen in SnO2, In2O3, and TiO2

被引：4

作者：

Fowler, W. Beall ^{[1
]}

Stavola, Michael ^{[1
]}

Bekisli, Figen ^{[1
]}

机构：

[1] Lehigh Univ, Dept Phys, Bldg 16, Bethlehem, PA 18015 USA

来源：

INTERNATIONAL CONFERENCE ON DEFECTS IN SEMICONDUCTORS 2013 | 2014年 / 1583卷

关键词：

semiconducting oxides; hydrogen; density functional theory; HARTREE-FOCK; SURFACE; DENSITY; ZNO;

D O I：

10.1063/1.4865670

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

Stavola et al. have used IR spectroscopy to study H and D in single crystals of SnO2, In2O3, and TiO2. Their work indicates that H acts as a shallow donor in SnO2 and In2O3, while in TiO2, the electron becomes self-trapped at a Ti site near H. We have undertaken extensive calculations on different H-related defect structures in these materials, using the DFT code CRYSTAL06 with a hybrid Hamiltonian. These calculations have involved not only intrinsic H-related defects, but also defects containing metal impurities. The results serve to narrow the possible choices of defects observed experimentally, and in the best cases, to strongly support particular defect models.

引用

页码：359 / 363

页数：5

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