DFT-Based Investigation of Electronic, Optical, and Thermoelectric Properties of TaCu3X4 (X = S, Se, Te) Chalcogenides for Optoelectronic and Energy Applications

IF 4.3 3区 工程技术 Q2 ENERGY & FUELS
Issam El Bakkali, Abdelali Talbi, Mohamed Louzazni, Amina Lemnawar, Khalid Nouneh
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Abstract

In this investigation, the electronic, optical, and thermoelectric (TE) characteristics of the chalcogenide compound TaCu3X4 (X = S, Se, Te) were examined through first-principles calculations employing density functional theory (DFT). The exchange-correlation potential was determined using the generalized gradient approximation Perdew-Burke-Ernzerhof for solids (GGA-PBEsol). Analysis of the band structures indicated the semiconducting nature of all investigated compounds, with direct band gaps measured at 2.4, 2.2, and 2 eV for TaCu3X4 (X = S, Se, Te), respectively. Notably, strong absorption within the visible and low ultraviolet spectra was observed. Optical dispersion analyses, encompassing complex dielectric function, energy loss function, refractive index, extinction coefficient, reflectivity, and optical conductivity, were conducted within the energy range of 0–14 eV, revealing anisotropic polarization across all compounds, making them promising candidates for optoelectronic applications. Furthermore, the transport properties of the chalcogenide compounds were assessed, indicating noteworthy electrical conductivity, electronic thermal conductivity, and Seebeck coefficient, attributable to the majority electron carriers with semiconductor characteristics. Effective masses of electrons and holes were determined through dispersion curve fitting, highlighting promising TE behavior, as evidenced by the calculated figure of merit for TaCu3X4 (X = S, Se, Te), positioning it as a prospective candidate for renewable energy device implementations.

Abstract Image

基于dft的光电和能源用TaCu3X4 (X = S, Se, Te)硫系化合物的电子、光学和热电性质研究
本研究采用密度泛函理论(DFT)对硫系化合物TaCu3X4 (X = S, Se, TE)的电子、光学和热电(TE)特性进行了研究。利用固体的广义梯度近似perdu - burke - ernzerhof (GGA-PBEsol)确定交换相关势。带结构分析表明,所有化合物都具有半导体性质,TaCu3X4 (X = S, Se, Te)的直接带隙分别为2.4,2.2和2 eV。值得注意的是,在可见光和低紫外光谱内观察到强吸收。光学色散分析,包括复介电函数、能量损失函数、折射率、消光系数、反射率和光电导率,在0-14 eV的能量范围内进行,揭示了所有化合物的各向异性极化,使它们成为光电应用的有希望的候选者。此外,对硫系化合物的输运性质进行了评估,表明由于大多数电子载流子具有半导体特性,其导电性、电子导热性和塞贝克系数值得注意。通过色散曲线拟合确定了电子和空穴的有效质量,突出了有希望的TE行为,正如TaCu3X4 (X = S, Se, TE)的计算值所证明的那样,将其定位为可再生能源设备实现的潜在候选者。
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来源期刊
International Journal of Energy Research
International Journal of Energy Research 工程技术-核科学技术
CiteScore
9.80
自引率
8.70%
发文量
1170
审稿时长
3.1 months
期刊介绍: The International Journal of Energy Research (IJER) is dedicated to providing a multidisciplinary, unique platform for researchers, scientists, engineers, technology developers, planners, and policy makers to present their research results and findings in a compelling manner on novel energy systems and applications. IJER covers the entire spectrum of energy from production to conversion, conservation, management, systems, technologies, etc. We encourage papers submissions aiming at better efficiency, cost improvements, more effective resource use, improved design and analysis, reduced environmental impact, and hence leading to better sustainability. IJER is concerned with the development and exploitation of both advanced traditional and new energy sources, systems, technologies and applications. Interdisciplinary subjects in the area of novel energy systems and applications are also encouraged. High-quality research papers are solicited in, but are not limited to, the following areas with innovative and novel contents: -Biofuels and alternatives -Carbon capturing and storage technologies -Clean coal technologies -Energy conversion, conservation and management -Energy storage -Energy systems -Hybrid/combined/integrated energy systems for multi-generation -Hydrogen energy and fuel cells -Hydrogen production technologies -Micro- and nano-energy systems and technologies -Nuclear energy -Renewable energies (e.g. geothermal, solar, wind, hydro, tidal, wave, biomass) -Smart energy system
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