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Ultra low lattice thermal conductivity and high carrier mobility of monolayer SnS2 and SnSe2: a first principles study

Abstract

Using density functional theory, we systematically investigate lattice thermal conductivity and car- rier mobility of monolayer SnX2 (X = S, Se). The room-temperature ultra low lattice thermal conductivities found in monolayer SnS2 (6.41 W/mK) and SnSe2 (3.82 W/mK) are attributed to the low phonon velocity, low Debye temperature, weak bonding interactions, and strong anhar- monicity in monolayer SnX2. The predicted values of lattice thermal conductivity are lower than those of other two-dimensional materials such as stanene, phosphorene, monolayer MoS2, and bulk SnX2. High phonon-limited carrier mobilities are obtained for the monolayer SnX2. For example, the electron mobility of monolayer SnS2 is 756.60 cm2V−1s−1 and the hole mobility is 187.44 cm2V−1s−1. The electron mobility of these monolayers is higher than their hole mobility due to the low effective mass of electrons and low deformation constants, which makes them n-type materials. Due to ultra low lattice thermal conductivities coupled with high carrier mobilities, monolayer SnX2 can be promising materials for thermoelectric applications.

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Publication details

The article was received on 04 Jun 2017, accepted on 14 Jul 2017 and first published on 14 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP03748A
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Ultra low lattice thermal conductivity and high carrier mobility of monolayer SnS2 and SnSe2: a first principles study

    A. Shafique, A. Samad and Y. Shin, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP03748A

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