Unexpected thermal transport properties of MgSiO 3 monolayer 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 MgSiO monolayer by CALYPSO method and first-principles calculations. A stable MgSiO monolaye...
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Published in | Journal of physics. Condensed matter Vol. 36; no. 33; p. 335702 |
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Main Authors | , , , , , , , |
Format | Journal Article |
Language | English |
Published |
England
21.08.2024
|
Subjects | |
Online Access | Get full text |
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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 MgSiO
monolayer by CALYPSO method and first-principles calculations. A stable MgSiO
monolayer with
2 symmetry is uncovered, which possesses a wide indirect band gap of 4.39 eV. The calculations indicate the lattice thermal conductivities of MgSiO
monolayer are 49.86 W (mK)
and 9.09 W (mK)
in
and
directions at room temperature. Our findings suggest that MgSiO
monolayer is an excellent low-dimensional thermoelectric material with high
value of 4.58 from n-type doping in the
direction at 2000 K. The unexpected anisotropic thermal transport of MgSiO
monolayer 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 MgSiO
monolayer at extreme conditions. |
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ISSN: | 0953-8984 1361-648X |
DOI: | 10.1088/1361-648X/ad44fa |