Zinc (Zn) and nitrogen (N) are potential acceptor dopants for inducing visible emissions and p-type conductivity in monoclinic gallium oxide (β-GaO), however, the poor understanding of these dopants and their recombination process severely limited the optoelectronic applications. Here, we investigate the zinc (Zn) and nitrogen (N) dopants-induced intraband states and the broadening of defect emission bands due to vibronic coupling of highly transparent β-GaO films through chemical and optical analyses, as well as density function theory. Incorporating Zn and N in β-GaO shifts the valence band edge towards the Fermi level and introduces band tail states above the valence band maximum. The emission band from pure β-GaO becomes significantly broad with the incorporation of Zn and N resulting in two additional emission bands: green luminescence (GL) and red luminescence (RL) along with the characteristic ultraviolet luminescence (UVL) and blue luminescence (BL) of pristine β-GaO. Furthermore, the defect states responsible for these UVL, BL, GL, and RL emissions and their phonon coupling strengths are estimated by simulating the spectral line shape of these emission bands using the configuration coordinate model. The simulation results indicate that the Zn and N dopants-induced intraband states are responsible for the GL, and RL bands. These intraband states are acceptors, which provide p-type conductivity in β-GaO film.

中文翻译：

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单斜氧化镓中锌和氮掺杂剂引起的缺陷发射的模拟和解释


锌（Zn）和氮（N）是单斜氧化镓（β-GaO）中诱导可见光发射和p型导电性的潜在受体掺杂剂，然而，对这些掺杂剂及其复合过程的了解不足严重限制了光电应用。在这里，我们通过化学和光学分析以及密度函数理论研究了锌 (Zn) 和氮 (N) 掺杂剂引起的带内态以及由于高透明 β-GaO 薄膜的振动耦合而导致的缺陷发射带展宽。在 β-GaO 中掺入 Zn 和 N 会将价带边缘移向费米能级，并在价带最大值之上引入带尾态。随着 Zn 和 N 的掺入，纯 β-GaO 的发射带变得非常宽，产生两个额外的发射带：绿色发光 (GL) 和红色发光 (RL)，以及特征紫外发光 (UVL) 和蓝色发光 (BL) ）的原始β-GaO。此外，通过使用配置坐标模型模拟这些发射带的谱线形状来估计导致这些 UVL、BL、GL 和 RL 发射的缺陷态及其声子耦合强度。模拟结果表明 Zn 和 N 掺杂剂引起的带内态是造成 GL 和 RL 能带的原因。这些带内态是受主，在 β-GaO 薄膜中提供 p 型导电性。