羟基在SnO2(110)表面吸附的结构、电子和热电性质:第一性原理研究

IF 1.6 4区 化学 Q4 CHEMISTRY, PHYSICAL
N. Bouchelarem, F. Bouamra, M. Derbal, M. Rérat
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引用次数: 0

摘要

利用密度泛函理论和半经典玻尔兹曼输运理论,在CRYSTAL17程序中实现了有效核伪势,研究了在化学测量sno2(110)表面吸附的桥接OH b和末端OH t基团的结构、电子和热电性质。我们的研究结果表明,H和OH在吸附位点o2c和sn5c周围产生明显的结构松弛。结果表明,从1层到1/4层,吸附能的绝对值随单层覆盖面积的减小而增大。计算并讨论了Mulliken电荷分析、能带结构和态密度。我们发现,H和OH的吸附使清洁表面的带隙能从2.81 eV增加到3.04、2.95和2.89 eV,分别为1、1/2和1/4单层表面覆盖度。热电性质表明,羟基的存在可以提高sno2(110)表面的塞贝克系数、电导率和电子导热系数。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Structural, electronic, and thermoelectric properties of hydroxyl groups adsorption on SnO2 (110) surface: A first‐principles study
Structural, electronic, and thermoelectric properties of bridging OH b and terminal OH t groups adsorbed on stoichiometric SnO 2 (110) surfaces have been investigated using density functional theory and semiclassical Boltzmann transport theory with effective core pseudopotential implemented in CRYSTAL17 program. Our results indicate that H and OH yield significant structural relaxation around the adsorption sites O 2c and Sn 5c . The results have shown that the absolute value of adsorption energy increases with decreasing the coverage from 1 to 1/4 monolayer. Mulliken charge analysis, band structures, and density of states were calculated and discussed. We found that H and OH adsorption increases the band gap energy from 2.81 eV for clean surfaces to 3.04, 2.95, and 2.89 eV with, respectively, 1, 1/2 and 1/4 monolayer surface coverages. Thermoelectric properties revealed that the presence of hydroxyl groups on the SnO 2 (110) surfaces may enhance the Seebeck coefficient, electrical conductivity, and electronic thermal conductivity.
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来源期刊
Surface and Interface Analysis
Surface and Interface Analysis 化学-物理化学
CiteScore
3.30
自引率
5.90%
发文量
130
审稿时长
4.4 months
期刊介绍: Surface and Interface Analysis is devoted to the publication of papers dealing with the development and application of techniques for the characterization of surfaces, interfaces and thin films. Papers dealing with standardization and quantification are particularly welcome, and also those which deal with the application of these techniques to industrial problems. Papers dealing with the purely theoretical aspects of the technique will also be considered. Review articles will be published; prior consultation with one of the Editors is advised in these cases. Papers must clearly be of scientific value in the field and will be submitted to two independent referees. Contributions must be in English and must not have been published elsewhere, and authors must agree not to communicate the same material for publication to any other journal. Authors are invited to submit their papers for publication to John Watts (UK only), Jose Sanz (Rest of Europe), John T. Grant (all non-European countries, except Japan) or R. Shimizu (Japan only).
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