Roles of Point Defects in Thermal Transport in Perovskite Barium Stannate

Liang Chen, Yingying Zhang, Xiaojia Wang, Bharat Jalan, Shuangtao Chen, Yu Hou

Research output: Contribution to journalArticle

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Abstract

Perovskite barium stannate (BaSnO3) is a promising candidate that can be used as transparent conducting oxide in optoelectronic devices and as the channel material in high-mobility oxide electronics. In this work, we calculate the lattice thermal conductivity and investigate the impact of point defects on thermal transport in BaSnO3 based on the phonon Boltzmann transport equations with interatomic force constants from first-principles calculations. In pristine BaSnO3, we find the contribution of acoustic phonons to thermal transport accounts for 54% at 300 K and the rest is attributed to the lower-frequency (27.5-50 THz) optical modes with relatively high group velocity. We show oxygen vacancies and impurities can cause noticeable reduction in thermal conductivity of BaSnO3, but the corresponding mechanisms differ in terms of scattering rates on different phonon modes. The thermal conductivity reduction due to oxygen vacancies at 300 K is mainly caused by the increased scattering of the acoustic phonons and the low-frequency optical phonons. Lanthanum and potassium impurities mainly increase the scattering of acoustic phonons, but antimony impurity lowers the thermal conductivity by increasing the scattering rate of dominant phonons, including both the acoustic modes and the low-frequency optical modes. The results and findings facilitate us to better understand the thermal transport mechanisms of perovskite oxides with an emphasis on the impact of oxygen vacancies and impurities on the thermal properties of BaSnO3.

Original languageEnglish (US)
Pages (from-to)11482-11490
Number of pages9
JournalJournal of Physical Chemistry C
Volume122
Issue number21
DOIs
StatePublished - May 31 2018

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stannates
Point defects
Barium
Phonons
Perovskite
point defects
barium
phonons
Thermal conductivity
Oxygen vacancies
thermal conductivity
Scattering
Impurities
Oxides
impurities
acoustics
Acoustics
low frequencies
scattering
oxides

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  • Period 5

Cite this

Roles of Point Defects in Thermal Transport in Perovskite Barium Stannate. / Chen, Liang; Zhang, Yingying; Wang, Xiaojia; Jalan, Bharat; Chen, Shuangtao; Hou, Yu.

In: Journal of Physical Chemistry C, Vol. 122, No. 21, 31.05.2018, p. 11482-11490.

Research output: Contribution to journalArticle

Chen, Liang ; Zhang, Yingying ; Wang, Xiaojia ; Jalan, Bharat ; Chen, Shuangtao ; Hou, Yu. / Roles of Point Defects in Thermal Transport in Perovskite Barium Stannate. In: Journal of Physical Chemistry C. 2018 ; Vol. 122, No. 21. pp. 11482-11490.
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