This work presents the experimental and theoretical insights into the structural and optical properties of tin (Sn)-doped β-GaO. Sn-doped β-GaO films were fabricated using the low-pressure chemical vapor deposition (LPCVD) method onto the c-plane sapphire substrate. Further, deposited thin films were characterized for their structural and optical properties. XRD pattern depicts the crystalline nature of β-GaO. The energy band gap (E) obtained from UV–Vis spectra has been decreased from 4.82 eV to 4.77 eV for as-deposited β-GaO to Sn-doped β-GaO, respectively. However, an increase in absorbance has been observed in Sn-doped β-GaO films. Further, the first principle study based on density functional theory (DFT) has been used to comprehend the effect of Sn doping in β-GaO films. DFT result reveals the expansion of the lattice parameter of intrinsic β-GaO on the introduction of the Sn atom. Furthermore, a reduction in E has been observed upon Sn doping into the β-GaO structure similar to the experimental results. The reason behind the reduction in the E may be due to the Sn-5s energy level at the bottom of the conduction band as revealed in density of state (DOS) investigations. Also, the DOS results of Sn-doped β-GaO suggest that the atom has tended to form the ionic bond characteristics with the introduction of Sn into the β-GaO, where the free electrons of the Sn-5s orbital state will fill the conduction band and may improve the conductivity. Additionally, optical properties such as reflectance and dielectric loss of function have been investigated. The reflectance and dielectric loss of function result proposed that more energy was absorbed when Sn was introduced to β-GaO. Therefore, our observation suggests that upon Sn doping into β-GaO, optical as well as structural properties were improved and these improved properties may be useful for optoelectronic devices.

中文翻译：

---

揭示 Sn 掺杂 β-Ga2O3 的结构和光学性质：实验和理论观察的相关性

这项工作提出了对锡 (Sn) 掺杂 β-GaO 的结构和光学性质的实验和理论见解。采用低压化学气相沉积 (LPCVD) 方法在 c 面蓝宝石衬底上制备 Sn 掺杂 β-GaO 薄膜。此外，还对沉积薄膜的结构和光学特性进行了表征。XRD 图描绘了 β-GaO 的晶体性质。对于沉积态 β-GaO 到 Sn 掺杂 β-GaO，从 UV-Vis 光谱获得的能带隙 (E) 分别从 4.82 eV 降低到 4.77 eV。然而，在 Sn 掺杂 β-GaO 薄膜中观察到吸光度增加。此外，基于密度泛函理论（DFT）的第一原理研究已被用来理解 Sn 掺杂对 β-GaO 薄膜的影响。DFT结果揭示了引入Sn原子后本征β-GaO晶格参数的扩展。此外，与实验结果类似，在 β-GaO 结构中掺杂 Sn 后，观察到 E 降低。E 降低的原因可能是由于态密度 (DOS) 研究中揭示的导带底部的 Sn-5s 能级所致。此外，Sn掺杂β-GaO的DOS结果表明，随着Sn引入到β-GaO中，原子倾向于形成离子键特性，其中Sn-5s轨道态的自由电子将填充传导带并可以提高电导率。此外，还研究了反射率和介电功能损失等光学特性。反射率和介电损耗函数结果表明，当β-GaO中引入Sn时，吸收了更多的能量。因此，我们的观察表明，当 Sn 掺杂到 β-GaO 中时，光学和结构性能得到改善，这些改善的性能可能对光电器件有用。