First-Principles Studies for Electronic Structure and Optical Properties of p-Type Calcium Doped α-Ga2O3

Mondal, Abhay Kumar; Mohamed, Mohd Ambri; Ping, Loh Kean; Taib, Mohamad Fariz Mohamad; Samat, Mohd Hazrie; Haniff, Muhammad Aniq Shazni Mohammad; Bahru, Raihana

doi:10.3390/ma14030604

Cited by 31 publications

(19 citation statements)

References 31 publications

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“…This simulation can be traced back to the application of density functional theory (DFT), which utilizes the total-energy plane-wave pseudopotential method [28,29]. The exchange-correlation potential effects were handled by the generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional [30][31][32]. Theoretically, the DFT is based on the ground state, which causes the exchange-correlation potential between the excited electrons to be underestimated [33].…”

Section: Methodsmentioning

confidence: 99%

First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga2O3

et al. 2021

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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.

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Section: Methodsmentioning

confidence: 99%

First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga2O3

et al. 2021

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“…In recent days, ultrawide band gap Ga 2 O 3 has been recognized as a prevalent fourth-generation power device material, owing to its excellent intrinsic physical properties such as high dielectric constant, high breakdown field, and high Baliga’s figure of merit . IIIA–VIA oxide family of Ga 2 O 3 is composed of five phases: α, β, ε, δ, and λ , The most popular and highly studied phase in this polymorph is monoclinic β-Ga 2 O 3 with an ultrawide band gap of 4.4–4.8 eV. , Another α-phase with an ultrawide band gap is 5.3 eV larger than the β-phase, and it is the most well-known power semiconductor material due to its superior band gap tuning and multifunctional alloy properties. − The α and β-Ga 2 O 3 have emerged as promising candidates for novel power and optoelectronic devices. ,, …”

Section: Introductionmentioning

confidence: 99%

Temperature Dependence of Ultrathin Mixed-Phase Ga₂O₃Films Grown on the α-Al₂O₃Substrate via Mist-CVD

et al. 2022

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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.

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“…As a result, every change is related to optical transmittance and absorption spectrum houses. Furthermore, based on our previous DFT work [46], Ga 2 O 3 exhibits a DUV position in its height emission range of 100 nanometer to 280 nanometer . Fabric synthesis, flaws, and doping can all be used to advance the optical characteristics of β-Ga 2 O 3 .…”

Section: VIImentioning

confidence: 76%

Preparation Properties and Device Application of ?- Ga2O3: A Review

Kumar¹,

Singh²,

Shukla³

2022

IJRASET

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Extremely wide-bandgap β-Ga2O3 is a new way semiconducting has wide range of application such as electronics devices operated at high temperature and short-wavelength optoelectronics. It has a wide bandgap of 4.5eV -4.9 electron volt (ev) and great thermal stabilization up to 14000C, opening new possibilities for various device applications. The development of βGa2O3 thin film growth, characteristics, and device demonstrations is reviewed in this study. The methods used to demonstrate great-quality β-Ga2O3 thin film growth with controlled doping are discussed. Monoclinic β-Ga2O3 applications in devices are also discussed. Finally, a conclusion will be offered and future research perspectives on this key semiconducting material.

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First-Principles Studies for Electronic Structure and Optical Properties of p-Type Calcium Doped α-Ga2O3

Cited by 31 publications

References 31 publications

First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga2O3

First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga2O3

Temperature Dependence of Ultrathin Mixed-Phase Ga₂O₃Films Grown on the α-Al₂O₃Substrate via Mist-CVD

Preparation Properties and Device Application of ?- Ga2O3: A Review

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First-Principles Studies for Electronic Structure and Optical Properties of p-Type Calcium Doped α-Ga2O3

Cited by 31 publications

References 31 publications

First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga2O3

First-Principles Studies for Electronic Structure and Optical Properties of Strontium Doped β-Ga2O3

Temperature Dependence of Ultrathin Mixed-Phase Ga2O3Films Grown on the α-Al2O3Substrate via Mist-CVD

Preparation Properties and Device Application of ?- Ga2O3: A Review

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Temperature Dependence of Ultrathin Mixed-Phase Ga₂O₃Films Grown on the α-Al₂O₃Substrate via Mist-CVD