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arXiv 1403.5643cond-mat.mes-hallcond-mat.str-el
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基于混合密度泛函和准粒子计算的薄纳米线TiO2的电子结构和光谱

Electronic structures and optical spectra of thin anatase TiO2 nanowires through hybrid density functional and quasiparticle calculations

Hatice Unal, Oguz Gulseren, Sinasi Ellialtioglu, Ersen Mete

摘要:

采用标准密度泛函、混合密度泛函和准粒子计算方法,系统地研究了具有(101)和(001)晶面的准一维纳米TiO2纳米结构的电子性质.它们的可见光吸收特性也在这些理论水平上进行了研究。薄的化学计量的纳米线模型被预测为具有较大的带隙相对于它们的体积值。带隙相关的功能似乎更好地描述与屏蔽库仑混合密度泛函方法相比,标准的交换相关计划。根据微扰GW方法中的自洽性,对于(101)和(001)二氧化钛纳米线两者的带隙已经获得甚至更大的能量校正。

英文摘要:

The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional and quasiparticle calculations. Their visible photoabsorption characteristics have also been studied at these levels of theories. The thin stoichiometric nanowire models are predicted to have larger band gaps relative to their bulk values. The band gap related features appear to be better described with the screened Coulomb hybrid density functional method compared to the standard exchange-correlation schemes. Depending on the self-consistency in the perturbative GW methods, even larger energy corrections have been obtained for the band gaps of both (101) and (001) titanium dioxide nanowires.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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