Atomic and electronic structure of hydrogen on ZnO (100) surface: ab initio hybrid calculations

International Conference on Functional Materials and Nanotechnologies 2013

材料科学;物理学

Usseinov, A.B.^1 ; Kotomin, E.A.^2 ; Zhukovskii, Yu.F.^2 ; Purans, J.^2 ; Sorokin, A.V.^2 ; Akilbekov, A.T.^1

L.N. Gumilyov Eurasian National University, Astana, Kazakhstan^1

Institute of Solid State Physics, University of Latvia, Riga, Latvia^2

关键词: Atomic relaxation;    Electrical conductivity;    Electronic conductivity;    Electronic density;    Hybrid calculations;    Structure modification;    Surface adsorption;    Surface hydrogen;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/49/1/012054/pdf
DOI  :  10.1088/1757-899X/49/1/012054

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Hydrogen atoms unavoidably incorporated into ZnO during growth of bulk samples and thin films considerably affect their electrical conductivity. The results of first principles hybrid LCAO calculations are discussed for hydrogen atoms in the bulk and on the non-polar ZnO (100) surface. The incorporation energy, the atomic relaxation, the electronic density redistribution and the electronic structure modifications are compared for the surface adsorption and bulk interstitial H positions. It is shown that hydrogen has a strong binding with the surface O ions (2.7 eV) whereas its incorporation into bulk is energetically unfavorable. Surface hydrogen atoms are very shallow donors, thus, contributing to the electronic conductivity.