Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity

Du, Mao -Hua; Singh, David J.; Zhang, Lijun; Li, Yuwei; Xu, Qiaoling; Ma, Yanming; Zheng, Weitao

doi:10.1039/C6TC00996D

Title: Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity

Journal Article · Tue Apr 19 00:00:00 EDT 2016 · Journal of Materials Chemistry C

DOI:https://doi.org/10.1039/C6TC00996D· OSTI ID:1263854

Du, Mao -Hua ^[1]; Singh, David J. ^[2]; Zhang, Lijun ^[3]; Li, Yuwei ^[3]; Xu, Qiaoling ^[3]; Ma, Yanming ^[3]; Zheng, Weitao ^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Missouri, Columbia, MO (United States)
Jilin Univ., Changchun (China)

Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands caused by the Sn-5s/O-2p anti-bonding hybridization. There are so far few known Sn(II) oxides being p-type conductive suitable for device applications. Here, we present via first-principles global optimization structure searches a material design study for a hitherto unexplored Sn(II)-based system, ternary alkaline-earth metal Sn(II) oxides in the stoichiometry of MSn₂O₃ (M = Mg, Ca, Sr, Ba). We identify two stable compounds of SrSn₂O₃ and BaSn₂O₃, which can be stabilized by Sn-rich conditions in phase stability diagrams. Their structures follow the Zintl behaviour and consist of basic structural motifs of SnO₃ tetrahedra. Unexpectedly they show distinct electronic properties with band gaps ranging from 1.90 (BaSn₂O₃) to 3.15 (SrSn₂O₃) eV, and hole effective masses ranging from 0.87 (BaSn₂O₃) to above 6.0 (SrSn₂O₃) m₀. Further exploration of metastable phases indicates a wide tunability of electronic properties controlled by the details of the bonding between the basic structural motifs. Lastly, this suggests further exploration of alkaline-earth metal Sn(II) oxides for potential applications requiring good p-type conductivity such as transparent conductors and photovoltaic absorbers.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1263854

Journal Information:: Journal of Materials Chemistry C, Vol. 4, Issue 20; ISSN 2050-7526

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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