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Hybrid functional calculations of electro-optical properties of novel Ga1a??xInxTe ternary chalcogenides
摘要： Doping GaTe semiconductor with indium can be beneficial in the realization of high-quality radiation detectors. In this study, first-principle calculations based on the density functional theory have been used to investigate the structural and electro-optical properties of Ga1?xInxTe alloys. For the electronic structure calculations, the exchange–correlation functionals are treated with an accurate PBE0 hybrid functional giving improved agreement with experimental band energies. The influence of the In concentration on the energy band gaps is analyzed. Furthermore, the direction for the highest mobility of Ga1?xInxTe is estimated by calculating the effective mass of carriers respecting to the crystallographic directions from calculated electronic band structures. Optical spectra of Ga1?xInxTe are evaluated for all compositions (x = 0, 0.25, 0.5 and 0.75) and for different polarization directions in the range of 0–14 eV. The calculated optical spectra of Ga1–xInxTe are found to have a remarkable redshift as the alloying composition increases. The calculated static dielectric constant for the entire concentration shows that the considered alloys are a high-dielectric constant materials. Our study shows that Ga1?xInxTe alloys exhibit metallic properties in some energy ranges. Our results suggest that the new Ga1?xInxTe alloys are a promising material for radiation detectors, microelectronics and optoelectronic devices.
关键词： First-principles calculations,Band structure,Effective mass,Ga1–xinxte,Dielectric function,PBE0 hybrid functional
更新于2025-09-23 15:21:01
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First-Principle Calculation of High Absorption-TlGaTe2 for Photovoltaic Application
摘要： We use first-principle calculations based on hybrid functional and the Bethe-Salpeter equation method to investigate the electronic and optical properties of dichalcogenide TlGaTe2. Based on theoretical studies, TlGaTe2 has until recently been considered as an indirect band gap material, however; by employing more accurate hybrid functional model, we showed that although TlGaTe2 has an indirect band gap of 1.109 eV, it also exhibits a fundamental direct band gap of 1.129 eV. Our finding was further confirmed by the optical studies on TlGaTe2, which show that the absorption peak is registered at a photon energy of 1.129 eV. It was also shown that TlGaTe2 has high optical absorption peaks in the visible region. Based on phonon and elastic constant calculations, it was shown that TlGaTe2 is dynamically and mechanically stable. Our findings show that TlGaTe2 is a potential candidate for photovoltaic application.
关键词： PV materials,TlGaTe2,absorption material,hybrid functional,HSE06
更新于2025-09-19 17:13:59
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The Nature of the Oxygen Vacancy in Amorphous Oxide Semiconductors: Shallow Versus Deep
摘要： Using first-principles calculation, we investigate the nature of oxygen vacancy (VO), namely shallow versus deep, in the amorphous oxide semiconductor InGaZnO4 (a-IGZO), which has not been fully clarified despite its technological importance. Oxygen-deficient amorphous models are generated through the hybrid functional molecular dynamics (MD) simulations that allow for finding stable VO configurations while minimizing computational approximations. From eight independent models, we consistently find that VO serves as the shallow donor, increasing the Fermi level above the conduction band minimum. For comparison purpose, we also generate deep VO models by charging the system during MD simulations. It is found that deep VO is higher in the formation energy than shallow VO, confirming that shallow VO is the preferred type of oxygen vacancies in a-IGZO.
关键词： hybrid functional,computational physics,InGaZnO4,oxygen vacancy,density functional theory
更新于2025-09-09 09:28:46