Unexpected thermal transport properties of MgSiO3monolayer at extreme conditions

The thermal transport properties of mantle minerals are of paramount importance to understand the thermal evolution processes of the Earth. Here, we perform extensively structural searches of two-dimensional MgSiO3monolayer by CALYPSO method and first-principles calculations. A stable MgSiO3monolaye...

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Published inJournal of physics. Condensed matter Vol. 36; no. 33
Main Authors Zuo, Jingning, Bi, Jie, He, Shi, Jin, Wenyuan, Yu, Xin, He, Kaihua, Dai, Wei, Lu, Cheng
Format Journal Article
LanguageEnglish
Published 21.05.2024
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Summary:The thermal transport properties of mantle minerals are of paramount importance to understand the thermal evolution processes of the Earth. Here, we perform extensively structural searches of two-dimensional MgSiO3monolayer by CALYPSO method and first-principles calculations. A stable MgSiO3monolayer withPmm2 symmetry is uncovered, which possesses a wide indirect band gap of 4.39 eV. The calculations indicate the lattice thermal conductivities of MgSiO3monolayer are 49.86 W (mK)-1and 9.09 W (mK)-1inxandydirections at room temperature. Our findings suggest that MgSiO3monolayer is an excellent low-dimensional thermoelectric material with highZTvalue of 4.58 from n-type doping in theydirection at 2000 K. The unexpected anisotropic thermal transport of MgSiO3monolayer is due to the puckered crystal structure and the asymmetric phonon dispersion as well as the distinct electron states around the Fermi level. These results offer a detailed description of structural and thermal transport properties of MgSiO3monolayer at extreme conditions.
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ISSN:1361-648X
DOI:10.1088/1361-648X/ad44fa