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• W2019883927 abstract "This work presents a study of H complexes in Zn deficient ZnO by density functional calculations. It is found that the location of two H atoms at the Zn vacancy (VZn) is energetically more preferable than the distant H and VZn. Each of the two H atoms saturates one dangling O bond by forming an O–H bond. The resulting defect can be considered to be a 2(O–H)-VZn complex. Since there are four O dangling bonds at the VZn, the site can host four H atoms. It is shown that VZn with four H atoms is energetically more preferable than distant H and VZn. Depending on the number of H atoms at the VZn, the influence of the H-VZn system on the electronic structure of Zn deficient ZnO can be qualitatively different. VZn without a H is a double acceptor and VZn containing one H, i.e., 1(O–H)-VZn complex, is a single acceptor. In ZnO with 2(O–H)-VZn complexes the Fermi level is located at the top of the valence band. A donor level is formed by the 3(O–H)-VZn and 4(O–H)-VZn complexes. Two of the H atoms in 2(O–H)-VZn, 3(O–H)-VZn, and 4(O–H)-VZn complexes do not contribute to free carrier concentration and will cause discrepancy in the free electron and H concentrations. The influence of the complexes on the electrical and optical properties of ZnO is discussed." @default.
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• W2019883927 title "Hydrogen complexes in Zn deficient ZnO" @default.
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• W2019883927 doi "https://doi.org/10.1063/1.3074304" @default.
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