Band offsets and electronic properties of the Ga2O3/FTO heterojunction via transfer of free-standing Ga2O3 onto FTO/glass

The determination of band offsets is crucial in the optimization of Ga₂O₃-based devices, since the band alignment types could determine the operations of devices due to the restriction of carrier transport across the heterogeneous interfaces. In this work, the band offsets of the Ga₂O₃/FTO heterojunction are studied using x-ray photoelectron spectroscopy (XPS) based on Kraut's method, which suggests a staggered type-Ⅱ alignment with a conduction band offset (ΔE_C) of 1.66 eV and a valence band offset (ΔE_V) of -2.41 eV. Furthermore, the electronic properties of the Ga₂O₃/FTO heterostructure are also measured, both in the dark and under ultraviolet (UV) illuminated conditions (254 nm UV light). Overall, this work can provide meaningful guidance for the design and construction of oxide hetero-structured devices based on wide-bandgap semiconducting Ga₂O₃.     

外电场作用下ZnO分子的结构特性研究

本文以6-311++g(d,p)为基组, 采用密度泛函理论的B3P86方法优化得到了ZnO分子的基态稳定构型, 并计算了不同外电场(-0.05–0.05a.u.)下ZnO基态分子的稳定电子结构, 研究外电场对ZnO基态分子键长、总能量、电荷分布、能级分布、能隙及红外光谱的影响. 结果表明: 外加电场的大小和方向对分子结构和电子特性均有明显影响. 随着正向外加电场的增加, ZnO基态分子的平衡键长先减小后增加, 而分子总能量、振动频率和红外光谱的强度均先增加后减小. 分子的最高占据轨道能量E_H、最低未占据轨道能量E_L和能隙E_g始终处于减小趋势, 因而占据轨道的电子更容易被激发至空轨道. 这一结果可为ZnO分子的电致发光机理研究提供一定的理论参考. 关键词： ZnO 外电场 结构参数 激发