Electronic and optical properties of Tl4GeX3 (X = S, Se and Te) compounds for optoelectronics applications: insights from DFT-computations
نویسندگان
چکیده
منابع مشابه
Ab-initio study of Electronic, Optical, Dynamic and Thermoelectric properties of CuSbX2 (X=S,Se) compounds
Abstract: In this work we investigate the electronic, optical, dynamic and thermoelectric properties of ternary copper-based Chalcogenides CuSbX2 (X= S, Se) compounds. Calculations are based on density functional theory and the semi-classical Boltzmann theory. Computations have been carried out by using Quantum-Espresso (PWSCF) package and ab-initio pseudo-potential technique. To estimate the e...
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The electronic structure, linear and nonlinear optical properties have been calculated for CuInX2 (X = S, Se, Te) chalcopyrite-structure single crystals using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method. We present results for band structure, density of states, and imaginary part of the frequency-dependent linear and nonlinear optical susceptibilities. We fi...
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We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....
متن کاملبررسی ویژگیهای ساختاری و الکترونی ترکیب‌های AgGaX2(X=Se,S,Te) و CuSbX2(X=Se,S,Te) با استفاده از نظریۀ تابعی چگالی
در این مطالعه ویژگی های ساختاری از جمله ثابت های شبکه، مدول حجمی و الکترونی ترکیب های (X=S,Se,Te) AgGaX2 وCuSbX2 (X=S,Se,Te) در حالت انبوه در چارچوب نظریۀ تابعی چگالی و روش موج های تخت بهبود یافتۀ خطی با پتانسیل کامل (FP-LAPW) با استفاده از نرم افزار Wien2k محاسبه شده است. همچنین برای بررسی ویژگیهای الکترونی این ترکیب ها، چگالی حالت های کل، ساختار نواری، چگال...
متن کاملStructural and electronic properties of CO molecule adsorbed on the TiO2 supported Au overlayers: Insights from density functional theory computations
We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....
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ژورنال
عنوان ژورنال: Journal of Materials Research and Technology
سال: 2020
ISSN: 2238-7854
DOI: 10.1016/j.jmrt.2019.10.070