DFT改善了Ba2SrXO6(X = Cr, Mo, W)太阳能电池的光电和热电性能

IF 6 2区 工程技术 Q2 ENERGY & FUELS
A. Boufoud , K. Elasri , E. Darkaoui , S. El asri , S. Amraoui , S. Mouslih , S. Taj , A. Abbassi , B. Manaut , A. Fahmi
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Mechanical analysis reveals that Ba<sub>2</sub>SrMoO<sub>6</sub> and Ba<sub>2</sub>SrWO<sub>6</sub> exhibit ductile behavior, whereas Ba<sub>2</sub>SrCrO<sub>6</sub> is more brittle. Electronic band structure calculations using the modified Becke–Johnson (mBJ) potential indicate that all compounds are semiconductors with indirect band gaps. The found band gap for studied materials are <span><math><mrow><mn>1</mn><mo>.</mo><mn>005</mn><mspace></mspace><mtext>eV</mtext></mrow></math></span> for Ba<sub>2</sub>SrCrO<sub>6</sub>, <span><math><mrow><mn>3</mn><mo>.</mo><mn>873</mn><mspace></mspace><mtext>eV</mtext></mrow></math></span> for Ba<sub>2</sub>SrWO<sub>6</sub> and <span><math><mrow><mn>2</mn><mo>.</mo><mn>801</mn><mspace></mspace><mtext>eV</mtext></mrow></math></span> for Ba<sub>2</sub>SrMoO<sub>6</sub>. 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引用次数: 0

摘要

在这项工作中,我们研究了双钙钛矿氧化物Ba2SrXO6(X = Cr, Mo和W)的稳定性,电子,光学和热电性质,利用密度泛函理论(DFT)通过全势线性化增广平面波(FP-LAPW)方法,在WIEN2k代码中实现。结构优化证实了这三种化合物的结晶稳定性,并得到了Goldschmidt容差系数、负生成焓和满足Born稳定性标准的弹性常数的支持。力学分析表明,Ba2SrMoO6和Ba2SrWO6表现出延展性,而Ba2SrCrO6表现出脆性。利用改进的Becke-Johnson (mBJ)电位计算电子能带结构表明,所有化合物都是具有间接带隙的半导体。所研究材料的带隙分别为:Ba2SrCrO6为1.005eV, Ba2SrWO6为3.873eV, Ba2SrMoO6为2.801eV。光学性质表明,Ba2SrCrO6在可见光区有较强的吸收,而Ba2SrMoO6和Ba2SrWO6在紫外区有较强的光学活性。计算得到的光学电导率、反射率、介电函数和折射率支持了得到的结果。最后,使用BoltzTraP进行热电计算表明,这些材料,特别是Ba2SrCrO6,在高温下表现出更高的塞贝克系数和有希望的优点,突出了它们在热能转换应用中的潜力,特别是在太阳能电池和热电器件中。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

DFT improving the optoelectronic and thermoelectric performance of Ba2SrXO6(X = Cr, Mo, W) for solar cell applications

DFT improving the optoelectronic and thermoelectric performance of Ba2SrXO6(X = Cr, Mo, W) for solar cell applications
In this work, We investigated stability, electronic, optical, and thermoelectric properties of the double perovskite oxides Ba2SrXO6(X = Cr, Mo and W) are investigated using density functional theory (DFT) via the full-potential linearized augmented plane wave (FP-LAPW) method, as implemented in the WIEN2k code. Structural optimization confirms the crystalline stability of all three compounds, supported by Goldschmidt tolerance factors, negative formation enthalpies, and elastic constants that satisfy Born’s stability criteria. Mechanical analysis reveals that Ba2SrMoO6 and Ba2SrWO6 exhibit ductile behavior, whereas Ba2SrCrO6 is more brittle. Electronic band structure calculations using the modified Becke–Johnson (mBJ) potential indicate that all compounds are semiconductors with indirect band gaps. The found band gap for studied materials are 1.005eV for Ba2SrCrO6, 3.873eV for Ba2SrWO6 and 2.801eV for Ba2SrMoO6. The optical properties show strong absorption in the visible range for Ba2SrCrO6, while Ba2SrMoO6 and Ba2SrWO6 demonstrate significant optical activity in the ultraviolet region. The results obtained are supported by the calculated optical conductivity, reflectivity, dielectric function, and refractive index. Finally, thermoelectric calculations using BoltzTraP reveal that these materials particularly Ba2SrCrO6 exhibit a increased Seebeck coefficient and a promising figure of merit at high temperatures, highlighting their potential for thermal energy conversion applications, especially in Solar cells and thermoelectric devices.
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来源期刊
Solar Energy
Solar Energy 工程技术-能源与燃料
CiteScore
13.90
自引率
9.00%
发文量
0
审稿时长
47 days
期刊介绍: Solar Energy welcomes manuscripts presenting information not previously published in journals on any aspect of solar energy research, development, application, measurement or policy. The term "solar energy" in this context includes the indirect uses such as wind energy and biomass
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