Density functional theory analysis of dopants in cupric oxide

Autor:	Yuan Peng, Ping Wu, Thien Viet Pham, Junling Wang, Yang Zhao, Zhen Zhang
Přispěvatelé:	School of Materials Science & Engineering
Rok vydání:	2012
Předmět:	Engineering::Materials::Metallic materials [DRNTU] Materials science Dopant Band gap Inorganic chemistry Doping Oxide General Physics and Astronomy chemistry.chemical_compound chemistry Chemical physics Electrical resistivity and conductivity Ionization Vacancy defect Density functional theory
Zdroj:	Journal of Applied Physics. 111:103708
ISSN:	1089-7550 0021-8979
DOI:	10.1063/1.4719059
Popis:	Fabrication of both p-type and n-type cupric oxide is of great importance for the large-scale photovoltaic application. Our first-principles density functional theory calculations confirm that copper vacancy can lead to good p-type conduction in CuO, while oxygen vacancy is a deep donor. To investigate electrical conduction in CuO, we calculated the defect formation energies as well as their ionization levels for several potential acceptors and donors. Our results indicate that Li and Na are shallow acceptors and their formation energies are low in oxygen rich environment. However, it is also found that n-type conduction is relatively hard to induce by donors, as most donors have deep transition levels in the band gap and/or high formation energies. Hf and Zr have the shallowest ionization levels of around 0.2 eV below the conduction band minimum, but their formation energies are relatively high, limiting the electrical conductivity of doped CuO. Our study explains why it is hard to obtain n-type conduction in CuO. Published version
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b0e5b00a00b27b1acb4ed7ae8b04a2d3 https://doi.org/10.1063/1.4719059 Zobrazit plný text záznamu