Investigation of p-type doping in β- and κ-Ga2O3

JOURNAL OF ALLOYS AND COMPOUNDS

卷:877

Article

Zeman, Charles J.¹  Kielar, Samuel M.¹  Jones, Leighton O.¹  Mosquera, Martin A.^1,2  Schatz, George C.¹ 

[1] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA

[2] Montana State Univ, Dept Chem & Biochem, Bozeman, MT 59717 USA

关键词: DFT;    Defect engineering;    p-Type;    Semiconductor;   

DOI  :  10.1016/j.jallcom.2021.160227

来源: Elsevier

【 摘 要 】

We have systematically investigated the effects of all possible combinations of vacancies and silicon substitutions on the electronic structure of the beta and kappa phases of Ga2O3 using plane-wave density functional theory (DFT) methods. It was found that VGa defects are associated with a sufficient shift of the Fermi level to lower energy to induce p-type behavior, with formation energies in the range of 9.0 +/- 0.2 eV. Calculations with single atom substitutions in the kappa phase, including nitrogen, phosphorous, and silicon, did not show p-type character, although NO substitutions may lead to shallow acceptor states. In the pursuit of elucidating how MOCVD growth of Ga2O3 can result in p-type behavior, as indicated by experimental results in the literature, we examined the role of combining hydrogen and silicon substitutions. The results showed that p-type behavior is observable when gallium atoms are substituted for hydrogen within the coordination sphere of SiO substitutions. This shows that silicon can act as an amphoteric dopant for p-type Ga2O3 semiconducting materials when hydrogen is included with formation energies < 6.0 eV. (c) 2021 Elsevier B.V. All rights reserved.

【 授权许可】

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