First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃

Abstract

The Ga 2 O 3 is a promising semiconductor, which is used in electric vehicles and 5G. However, the role of point defect of α-Ga 2 O 3 is unknown. To solve the problem, here, the influence of vacancy on the electronic and optical properties of α-Ga 2 O 3 is studied by the first-principles calculations. Two typical vacancies, O vacancy and Ga vacancy, were designed. The calculated resultsshow that the α-Ga 2 O 3 prefers to form O vacancy in comparison to the Ga vacancy. Furthermore, the calculated band gap of α-Ga 2 O 3 is 2.970 eV. However, the calculated band gap of O vacancy and Ga vacancy is 3.556 and 3.201 eV, which is bigger than the perfect α-Ga 2 O 3 . Essentially, the wide band gap is that the removed atom results in a band shift from the Fermi level to the high-energy regions. The change of band gap of these oxides is affirmed by the dielectric function. Finally, it is found that the α-Ga 2 O 3 oxide shows ultraviolet properties, which are in good agreement with the Ping and Berhanuddin's result. However, the calculated optical adsorption coefficient shows that the O vacancy induces the movement from the ultraviolet region to the visible light. The O vacancy and Ga vacancy weaken the storage optical properties of α-Ga 2 O 3 based on the analysis of loss function functional. K E Y W O R D Sα-Ga 2 O 3 , electronic properties, first-principles calculations, optical properties, vacancy

Role of Native Defects in Fe-Doped β-Ga2O3

“…The strong absorption peaks are located at 11.8 and 10.9 eV for perfect β-Ga2O3, as shown in Figure 5a, which originate from the inter-band transitions from O 2p states to Ga 4s states, illustrating that the bulk material is characterized by its deep ultraviolet properties. The calculated data is consistent with Yan and Pan's results [52,53]. Compared with perfect β-Ga2O3, the profiles of Fe-doped β-Ga2O3 and various complexes in Figure 5a,c are endowed with similar absorption peaks in the highenergy ultraviolet region, indicating that these dopants can hardly decrease the optical absorption coefficients of β-Ga2O3 in the deep ultraviolet region.…”

Influence of vacancies on the optical and electronic properties of the rhombohedral In2O3 oxide

“…To study the influence of vacancy on the optical and electronic properties, the optical properties of the rhombohedral In 2 O 3 with In‐vacancy (V ‐In ) and O‐vacancy (V ‐O ) are analyzed. Here, we study two important optical parameters: energy loss functional and adsorption coefficient 58–62 . The optical properties of the rhombohedral In 2 O 3 with In‐vacancy (V ‐In ) and O‐vacancy (V ‐O ) are calculated with electronic transition, which is given by 63 : $$$$\begin{equation}\varepsilon (\omega ) = {\varepsilon }_1(\omega ) + i{\varepsilon }_2(\omega ).\end{equation}$$$$…”

“…Here, we study two important optical parameters: energy loss functional and adsorption coefficient. [58][59][60][61][62] The optical properties of the rhombohedral In 2 O 3 with In-vacancy (V -In ) and O-vacancy (V -O ) are calculated with electronic transition, which is given by 63 :…”

First‐Principles Study on the Effects of Ta Doping and Point Defects of Hi and VO on the Photoelectric Properties of β‐Ga2O3

“…[3] Among them, β-Ga 2 O 3 is the most stable phase under ambient conditions. [4] Considering these excellent properties and the suitability for mass production, β-Ga 2 O 3 has attracted the attention of many researchers. β-Ga 2 O 3 has broad application prospects in deep-ultraviolet detectors, [5] high-power field-effect transistors, [6] semiconductor lasers, [7] gas sensors, [8] scintillators, [9] and thermoluminescent dosimeters.…”