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Codoping and Interstitial Deactivation in the Control of Amphoteric Li Dopant in ZnO for the Realization of p-Type TCOs

CNR-NANO Istituto Nanoscienze, Centro S3, via Campi 213A, I-41125 Modena, Italy
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Materials 2017, 10(4), 332; https://doi.org/10.3390/ma10040332
Received: 7 February 2017 / Revised: 7 March 2017 / Accepted: 21 March 2017 / Published: 23 March 2017
(This article belongs to the Special Issue Advances in Transparent Conducting Materials)
We report on first principle investigations about the electrical character of Li-X codoped ZnO transparent conductive oxides (TCOs). We studied a set of possible X codopants including either unintentional dopants typically present in the system (e.g., H, O) or monovalent acceptor groups, based on nitrogen and halogens (F, Cl, I). The interplay between dopants and structural point defects in the host (such as vacancies) is also taken explicitly into account, demonstrating the crucial effect that zinc and oxygen vacancies have on the final properties of TCOs. Our results show that Li-ZnO has a p-type character, when Li is included as Zn substitutional dopant, but it turns into an n-type when Li is in interstitial sites. The inclusion of X-codopants is considered to deactivate the n-type character of interstitial Li atoms: the total Li-X compensation effect and the corresponding electrical character of the doped compounds selectively depend on the presence of vacancies in the host. We prove that LiF-doped ZnO is the only codoped system that exhibits a p-type character in the presence of Zn vacancies. View Full-Text
Keywords: TCO; ZnO; p-doping; codoping TCO; ZnO; p-doping; codoping
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Catellani, A.; Calzolari, A. Codoping and Interstitial Deactivation in the Control of Amphoteric Li Dopant in ZnO for the Realization of p-Type TCOs. Materials 2017, 10, 332.

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