Publication Date
7-5-2019
Department
Ames Laboratory; Chemistry
Campus Units
Chemistry, Ames Laboratory
OSTI ID+
1556110
Report Number
IS-J 9971
DOI
10.1021/jacs.9b04653
Journal Title
Journal of the American Chemical Society
Volume Number
141
Issue Number
30
First Page
11976
Last Page
11983
Abstract
A novel barium silicon phosphide was synthesized and characterized. Ba2Si3P6 crystallizes in the noncentrosymmetric space group Pna21 (No. 33) and exhibits a unique bonding connectivity in the Si–P polyanion not found in other compounds. The crystal structure is composed of SiP4 tetrahedra connected into one-dimensional double-tetrahedra chains through corner sharing, edge sharing, and covalent P–P bonds. Chains are surrounded by Ba cations to achieve an electron balance. The novel compound exhibits semiconducting properties with a calculated bandgap of 1.6 eV and experimental optical bandgap of 1.88 eV. The complex pseudo-one-dimensional structure manifests itself in the transport and optical properties of Ba2Si3P6, demonstrating ultralow thermal conductivity (0.56 W m–1 K–1 at 300 K), promising second harmonic generation signal (0.9 × AgGaS2), as well as high laser damage threshold (1.6 × AgGaS2, 48.5 MW/cm2) when compared to the benchmark material AgGaS2. Differential scanning calorimetry reveals that Ba2Si3P6 melts congruently at 1373 K, suggesting that large single crystal growth may be possible.
DOE Contract Number(s)
AC02-07CH11358
Language
en
Publisher
Iowa State University Digital Repository, Ames IA (United States)
