First-principle study of the effect of Hf doping and VO-Hi co-existence on absorption spectrum, conductivity and carrier activity of β-Ga2O3
[Display omitted] •Hf-doped β-Ga2O3 with interstitial H and O vacancies has been investigated according to first principles.•Hf doping causes a red shift in the absorption spectrum of the system.•The conductivity of the system increase with the increase in doping concentration.•The conductivity of t...
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Veröffentlicht in: | Computational and theoretical chemistry 2024-11, Vol.1241, p.114906, Article 114906 |
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Sprache: | eng |
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•Hf-doped β-Ga2O3 with interstitial H and O vacancies has been investigated according to first principles.•Hf doping causes a red shift in the absorption spectrum of the system.•The conductivity of the system increase with the increase in doping concentration.•The conductivity of the system is significantly increased when the interstitial H is present.
At present, some progress has been made in the study of Hf doping on the conductivity. However, few studies on the effects of Hf doping, and O vacancy and interstitial H co-existence on photoelectric properties of β-Ga2O3. O vacancy and interstitial H will inevitably exist during the preparation of β-Ga2O3. Given these problems, the effects of Hf doping, O vacancy and interstitial H co-existence on photoelectric properties of β-Ga2O3 were studied using first-principles calculations. Results show that doping and defects affect the photoelectric properties of β-Ga2O3 to some extent. With increased Hf doping concentration, the bandgap of the system decreases gradually, the absorption spectrum in the deep ultraviolet region red shifts, the carrier activity and carrier lifetime are enhanced. The mobility and conductivity of the system also increase with increased doping concentration. The Hf doping and interstitial H can effectively improve the conductivity of the system. In summary, Hf can be used as a powerful candidate material for designing and preparing β-Ga2O3 optoelectronic devices. |
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ISSN: | 2210-271X |
DOI: | 10.1016/j.comptc.2024.114906 |