Hybrid functionals evaluate the n-type defects in Nb, Mo and Pt doped α-Ga2O3

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering: B Pub Date : 2025-01-23 DOI:10.1016/j.mseb.2025.118033

Jinyan Chang , Liu Yang , Gongwei Hu , Shuaiwei Fan

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引用次数: 0

Abstract

Based on the hybrid functionals calculations, the efficiency of the n-type defects Nb, Mo and Pt substituting Ga (labeled as Nb_Ga, Mo_Ga and Pt_Ga) in α-Ga₂O₃ are fully evaluated. Obtained phonon dispersions imply the α-Ga₂O₃ containing Nb_Ga, Mo_Ga and Pt_Ga defects keep the thermodynamic stability. The Nb_Ga, Mo_Ga and Pt_Ga are typical n-type defects. The transition energy levels ε(0/+) show defects Nb_Ga, Mo_Ga and Pt_Ga in α-Ga₂O₃ could be fully ionized. With the thermodynamic equilibrium fabrication scheme, we find NbO, MoO₃ and PtO₂ are the optimal dopants sources, and the minimum formation energies for defects Nb_Ga, Mo_Ga and Pt_Ga are −0.66 eV, 2.56 eV and 3.21 eV. Meanwhile, Mo_Ga (Pt_Ga) with intrinsic defect V_O is highly susceptible to form defect complex V_O + Mo_Ga (V_O + Pt_Ga). These findings would provide significant insights to the n-type defects in α-Ga₂O₃.

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来源期刊

Materials Science and Engineering: B 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.