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http://dx.doi.org/10.3938/jkps.73.1684

Enhancing the Thermoelectric Properties of Layered Bi2O2Q (Q = S, Se): the Effect of Mixed Chalcogen Net  

Lee, Wang Ro (Faculty of Liberal Education, Chonbuk National University)
Lee, Changhoon (Department of Chemistry, Pohang University of Science and Technology)
Publication Information
Journal of the Korean Physical Society / v.73, no.11, 2018 , pp. 1684-1690 More about this Journal
Abstract
The layered semiconductors $Bi_2O_2Q$ (Q = S, Se) consists of $Bi_2O_2$ layers sandwiched by Q square nets. On the basis of density functional theory calculations, we examined the thermoelectric properties of $Bi_2O_2S$, $Bi_2O_2Se$ as well as hypothetical structure of $Bi_2O_2$($S_{0.5}Se_{0.5}$) consisting of mixed chalcogen nets. The thermoelectric power factor of $Bi_2O_2S_{0.5}Se_{0.5}$ is much greater than those of $Bi_2O_2S$ and $Bi_2O_2Se$, suggesting that introducing mixed chalcogen net in $Bi_2O_2Q$ is a possible way of enhancing the thermoelectric property of $Bi_2O_2Q$.
Keywords
$Bi_2O_2S$; $Bi_2O_2Se$; $Bi_2O_2S_{0.5}Se_{0.5}$; Thermoelectric property; DFT;
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