Strong phonon anharmonicity and low thermal conductivity of monolayer tin oxides driven by lone-pair electrons

Motivated by the excellent electronic and optoelectronic properties of two-dimensional (2D) tin oxides, we systematically investigated the thermal conductivity of monolayer SnO and SnO2by the first-principles calculations. The room-temperature thermal conductivity of monolayer SnO and SnO2reaches 9....

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Bibliographic Details
Published in:arXiv.org 2019-02
Main Authors: Wan, Wenhui, Ge, Yanfeng, Liu, Yong
Format: Article
Language:English
Subjects:
Anharmonicity
Electronic devices
Electronic structure
Electrons
First principles
Group velocity
Heat conductivity
Heat transfer
Monolayers
Optoelectronics
Size effects
Structural analysis
Thermal conductivity
Tin
Tin dioxide
Tin oxides
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Summary:Motivated by the excellent electronic and optoelectronic properties of two-dimensional (2D) tin oxides, we systematically investigated the thermal conductivity of monolayer SnO and SnO2by the first-principles calculations. The room-temperature thermal conductivity of monolayer SnO and SnO2reaches 9.6 W/(mK) and 98.8 W/(mK), respectively. The size effect is much weaker for monolayer SnO than for monolayer SnO2, due to the coexistence of size dependent and independent component in the thermal conductivity of monolayer SnO. The large difference between the thermal conductivity of 2D tin oxides can be attributed to the small phonon group velocity and strong anharmonicity strength of monolayer SnO. Further electronic structure analysis reveals that the existence of lone-pair Sn-5s electrons is the key factor for the small \k{appa} of monolayer SnO. These results provide a guide for the manipulation of thermal transport in the electronic or thermoelectric devices based on 2D tin oxides.
ISSN:2331-8422
DOI:10.48550/arxiv.1809.11124