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Gallium oxide (Ga2O3) is a promising wide-band-gap semiconductor material for UV optical detectors and high-power transistor applications. The fabrication of p-type Ga2O3 is a key problem that hinders its potential for realistic power applications. In this paper, pure α-Ga2O3 and Ca-doped α-Ga2O3 band structure, the density of states, charge density distribution, and optical properties were determined by a first-principles generalized gradient approximation plane-wave pseudopotential method based on density functional theory. It was found that calcium (Ca) doping decreases the bandgap by introducing deep acceptor energy levels as the intermediate band above the valence band maximum. This intermediate valence band mainly consists of Ca 3p and O 2p orbitals and is adequately high in energy to provide an opportunity for p-type conductivity. Moreover, Ca doping enhances the absorptivity and reflectivity become low in the visible region. Aside, transparency decreases compared to the pure material. The optical properties were studied and clarified by electrons-photons interband transitions along with the complex dielectric function’s imaginary function.

β-Gallium oxide (Ga2O3) has received intensive attention in the scientific community as a significant high-power switching semiconductor material because of its remarkable intrinsic physical characteristics and growth stability. This work reports the heteroepitaxial growth of the β-Ga2O3 ultrathin film on a sapphire substrate via mist chemical vapor deposition (CVD). This study used a simple solution-processed and nonvacuum mist CVD method to grow a heteroepitaxial β-Ga2O3 thin film at 700 °C using a Ga precursor and carrier gases such as argon and oxygen. Various characterization techniques were used to determine the properties of the thin film. Additionally, a computational study was performed to study the temperature distribution and different mist velocity profiles of the finite element mist CVD model. This simulation study is essential for investigating low to high mist velocities over the substrate and applying low velocity to carry out experimental work. XRD and AFM results show that the β-Ga2O3 thin film is grown on a sapphire substrate of polycrystalline nature with a smooth surface. HR-TEM measurement and UV–visible transmission spectrometry demonstrated heteroepitaxial β-Ga2O3 in an ultrathin film with a band gap of 4.8 eV.

Alpha (α)- and beta (β)-phase gallium oxide (Ga2O3), emerging as ultrawide-band gap semiconductors, have been paid a great deal of attention in optoelectronics and high-performance power semiconductor devices owing to their ultrawide band gap ranging from 4.4 to 5.3 eV. The hot-wall mist chemical vapor deposition (mist-CVD) method has been shown to be effective for the growth of pure α- and β-phase Ga2O3 thin films on the α-Al2O3 substrate. However, challenges to preserve their intrinsic properties at a critical growth temperature for robust applications still remain a concern. Here, we report a convenient route to grow a mixed α- and β-phase Ga2O3 ultrathin film on the α-Al2O3 substrate via mist-CVD using a mixture of the gallium precursor and oxygen gas at growth temperatures, ranging from 470 to 700 °C. The influence of growth temperature on the film characteristics was systematically investigated. The results revealed that the as-grown Ga2O3 film possesses a mixed α- and β-phase with an average value of dislocation density of 1010 cm–2 for all growth temperatures, indicating a high lattice mismatch between the film and the substrate. At 600 °C, the ultrathin and smooth Ga2O3 film exhibited a good surface roughness of 1.84 nm and an excellent optical band gap of 5.2 eV. The results here suggest that the mixed α- and β-phase Ga2O3 ultrathin film can have great potential in developing future high-power electronic devices.

The crystal structure, electron charge density, band structure, density of states, and optical properties of pure and strontium (Sr)-doped β-Ga2O3 were studied using the first-principles calculation based on the density functional theory (DFT) within the generalized-gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE). The reason for choosing strontium as a dopant is due to its p-type doping behavior, which is expected to boost the material’s electrical and optical properties and maximize the devices’ efficiency. The structural parameter for pure β-Ga2O3 crystal structure is in the monoclinic space group (C2/m), which shows good agreement with the previous studies from experimental work. Bandgap energy from both pure and Sr-doped β-Ga2O3 is lower than the experimental bandgap value due to the limitation of DFT, which will ignore the calculation of exchange-correlation potential. To counterbalance the current incompatibilities, the better way to complete the theoretical calculations is to refine the theoretical predictions using the scissor operator’s working principle, according to literature published in the past and present. Therefore, the scissor operator was used to overcome the limitation of DFT. The density of states (DOS) shows the hybridization state of Ga 3d, O 2p, and Sr 5s orbital. The bonding population analysis exhibits the bonding characteristics for both pure and Sr-doped β-Ga2O3. The calculated optical properties for the absorption coefficient in Sr doping causes red-shift of the absorption spectrum, thus, strengthening visible light absorption. The reflectivity, refractive index, dielectric function, and loss function were obtained to understand further this novel work on Sr-doped β-Ga2O3 from the first-principles calculation.