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中国物理学会期刊

基于VGa-nH络合物缺陷调控二维β-Ga2O3 p型导电性的理论研究

Theoretical Study on Modulating p-Type Conductivity of Two-Dimensional β-Ga2O3 via VGa-nH Complex Defects

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  • 由于β-Ga2O3价带平坦,导致p型掺杂难以实现. 本文基于第一性原理计算研究了VGa-nH络合物缺陷对二维β-Ga2O3材料p型导电性的影响规律. 研究发现,VGa-nH络合物缺陷在二维β-Ga2O3中普遍呈现出不同程度的p型特性,其中VGa-3H和VGa-4H络合物缺陷的p型缺陷形成能最低,且能级位置较低,位于价带顶(VBM)上方0.16-0.26 eV. 在此基础上,进一步引入银(Ag)、镁(Mg)、锌(Zn) 等元素后,VGa-3H、VGa-4H络合物缺陷的p型导电性更显著,其中VGa-3H-Ag络合物缺陷的跃迁能级位于VBM上方0.006 eV (6 meV)处,且该络合物缺陷具备较高热力学稳定性,属于一种具有高效p型导电能力的浅能级缺陷,该结论为二维β-Ga2O3的有效p型掺杂制备提供了新的理论依据.

     

    Achieving stable, efficient p-type conductivity in β-Ga2O3 remains a long-standing challenge, rooted in its intrinsically flat valence band and the deep acceptor levels introduced by conventional dopants.Herein, we systematically investigate the modulation mechanism of p-type conductivity in two-dimensional (2D) β-Ga2O3 via the introduction of VGa-nH (n=1–4) complex defects, using first-principles calculations based on density functional theory (DFT) within the projector augmented wave (PAW) framework and generalized gradient approximation (GGA-PBE). Calculated defect formation energies reveal that multi-hydrogen complexes, particularly VGa-3H and VGa-4H, exhibit negative formation energies under both Ga-rich and O-rich growth conditions,confirming their thermodynamic favorability.Unlike isolated gallium vacancies (VGa), which fail to introduce effective shallow acceptor levels in the 2D system, VGa-nH complexes induce shallow acceptor transition levels; specifically, VGa-3H and VGa-4H exhibit transition levels located 0.16–0.26 eV above the valence band maximum (VBM), indicating significant potential for enhancing p-type conductivity. Further electronic structure analysis, based on projected density of states (PDOS), demonstrates that hydrogen incorporation induces pronounced orbital hybridization between H and adjacent O atoms, forming O-H bonds and generating defect states proximal to the VBM. This indicates that hydrogen actively participates in defect-state reconstruction rather than serving a simple passivation role. To further optimize p-type characteristics, we explore co-doping with metal elements (Ag, Mg, Zn), finding Ag co-doping to be the most effective strategy, as it drastically lowers acceptor transition levels. Notably, the VGa-3H-Ag complex introduces an ultra-shallow acceptor level at merely 0.006 eV (6 meV) above the VBM, enabling ready thermal activation of acceptors at room temperature. These findings unveil a synergistic defect engineering strategy based on VGa-H complexes and metal co-doping, offering a promising pathway to overcome the intrinsic limitations of p-type doping in β-Ga2O3. This work provides critical theoretical insights for the design of high-performance p-type ultra-wide-bandgap oxide semiconductors.

     

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