Theoretical study of structural, electronic, optical, thermoelectric and photovoltaic properties of chalcopyrite semiconductors AgGaTe2 and AgGaSe2 compounds for photocatalytic CO2 reduction

IF 2.1 4区 材料科学 Q2 MATERIALS SCIENCE, CERAMICS
Benyamna Belkacemi, Nadia Benseddik, Norredine Marbouh, Fouzia Boukabrine
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Abstract

We present a first principles investigation of structural, electronic, optical, thermoelectric, and photovoltaic properties of the chalcopyrite AgGaTe2 and AgGaSe2 compounds, using the full potential linearized augmented plane wave method, as part of the density functional theory. The calculated lattice parameters are in good agreement with the experimental and theoretical values. The band gaps energies of the studied systems were determined using different exchange-correlation functionals such as GGA-PBEsol, EV-GGA, YS-PBE0, and TB-mBJ methods. It is found that both compounds are semiconductors with a direct band gap (Γ-Γ). This direct band gap means that AgGaTe2 and AgGaSe2 materials can be used in the optical and optoelectronic devices. In accordance with this, the photovoltaic efficiency of the semiconducting was investigated using Solar Cell Capacitance Simulator-1D software. The best efficiencies of 23.76% and 17.52% were obtained at a thickness of 2.2 μm for AgGaTe2 and AgGaSe2 compounds, respectively. The lattice thermal conductivities for both compounds are remarkably low, with values at 300 K of 0.033 and 0.013 W×m− 1×K− 1 for AgGaTe2 and AgGaSe2, respectively. In addition, we studied the thermoelectric properties at room temperature, using semi-classical Boltzmann transport theory. The positive values of the Seebeck coefficient for both compounds exceed their absolute negative values, indicating that AgGaTe2 and AgGaSe2 are p-type materials. The obtained values of figure of merit for AgGaTe2 and AgGaSe2 are 0.70 and 0.81, respectively. The calculated results reveal that both chalcopyrites are potential thermoelectric materials. The band-gap edge potentials for AgGaTe2 and AgGaSe2 are − 0.65 eV and − 0.635 eV, respectively, which are below the required potential of -0.61 eV for CO2 reduction to formic acid. This result means that AgGaTe2 and AgGaSe2 are suitable compounds for photocatalytic CO2 reduction.

光催化还原CO2的黄铜矿半导体AgGaTe2和AgGaSe2化合物的结构、电子、光学、热电和光伏性质的理论研究
本文采用全电位线性化增广平面波方法,作为密度泛函理论的一部分,对黄铜矿AgGaTe2和AgGaSe2化合物的结构、电子、光学、热电和光伏性质进行了第一性原理研究。计算得到的晶格参数与实验值和理论值吻合较好。采用GGA-PBEsol、EV-GGA、YS-PBE0和TB-mBJ等不同的交换相关泛函方法测定了所研究体系的带隙能。发现这两种化合物都是具有直接带隙的半导体(Γ-Γ)。这种直接带隙意味着AgGaTe2和AgGaSe2材料可以用于光学和光电子器件。据此,利用Solar Cell电容模拟器- 1d软件对半导体器件的光伏效率进行了研究。在厚度为2.2 μm时,AgGaTe2和AgGaSe2的效率分别为23.76%和17.52%。两种化合物的晶格热导率都非常低,在300 K时AgGaTe2和AgGaSe2的晶格热导率分别为0.033和0.013 W×m−1×K−1。此外,我们利用半经典玻尔兹曼输运理论研究了室温下的热电性质。两种化合物的Seebeck系数的正值均大于其绝对负值,表明AgGaTe2和AgGaSe2为p型材料。得到的AgGaTe2和AgGaSe2的优值分别为0.70和0.81。计算结果表明,这两种黄铜矿都是潜在的热电材料。AgGaTe2和AgGaSe2的带隙边电位分别为- 0.65 eV和- 0.635 eV,低于CO2还原为甲酸所需的-0.61 eV。这意味着AgGaTe2和AgGaSe2是光催化还原CO2的合适化合物。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Journal of the Australian Ceramic Society
Journal of the Australian Ceramic Society Materials Science-Materials Chemistry
CiteScore
3.70
自引率
5.30%
发文量
123
期刊介绍: Publishes high quality research and technical papers in all areas of ceramic and related materials Spans the broad and growing fields of ceramic technology, material science and bioceramics Chronicles new advances in ceramic materials, manufacturing processes and applications Journal of the Australian Ceramic Society since 1965 Professional language editing service is available through our affiliates Nature Research Editing Service and American Journal Experts at the author''s cost and does not guarantee that the manuscript will be reviewed or accepted
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