skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on July 5, 2020

Title: Ba 2Si 3P 6: 1D Nonlinear Optical Material with Thermal Barrier Chains

Abstract

A novel barium silicon phosphide was synthesized and characterized. Ba 2Si 3P 6 crystallizes in the noncentrosymmetric space group Pna2 1 (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 Ba 2Si 3P 6, demonstrating ultralow thermal conductivity (0.56 W m –1 K –1 at 300 K), promising second harmonic generation signal (0.9 × AgGaS 2), as well as high laser damage threshold (1.6 × AgGaS 2, 48.5 MW/cm 2) when compared to the benchmark material AgGaS 2. Differential scanning calorimetry reveals that Ba 2Si 3P 6 melts congruently at 1373 K, suggesting that large single crystal growth may be possible.

Authors:
 [1]; ORCiD logo [1];  [2];  [3]; ORCiD logo [1]; ORCiD logo [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  2. Hebei Univ. (China)
  3. Univ. of California, Davis, CA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1556110
Alternate Identifier(s):
OSTI ID: 1574821
Report Number(s):
IS-J 9971; IS-J 9931
Journal ID: ISSN 0002-7863
Grant/Contract Number:  
1531193; AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 141; Journal Issue: 30; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Mark, Justin, Wang, Jian, Wu, Kui, Lo, Jeane Gladys, Lee, Shannon, and Kovnir, Kirill. Ba2Si3P6: 1D Nonlinear Optical Material with Thermal Barrier Chains. United States: N. p., 2019. Web. doi:10.1021/jacs.9b04653.
Mark, Justin, Wang, Jian, Wu, Kui, Lo, Jeane Gladys, Lee, Shannon, & Kovnir, Kirill. Ba2Si3P6: 1D Nonlinear Optical Material with Thermal Barrier Chains. United States. doi:10.1021/jacs.9b04653.
Mark, Justin, Wang, Jian, Wu, Kui, Lo, Jeane Gladys, Lee, Shannon, and Kovnir, Kirill. Fri . "Ba2Si3P6: 1D Nonlinear Optical Material with Thermal Barrier Chains". United States. doi:10.1021/jacs.9b04653.
@article{osti_1556110,
title = {Ba2Si3P6: 1D Nonlinear Optical Material with Thermal Barrier Chains},
author = {Mark, Justin and Wang, Jian and Wu, Kui and Lo, Jeane Gladys and Lee, Shannon and Kovnir, Kirill},
abstractNote = {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.},
doi = {10.1021/jacs.9b04653},
journal = {Journal of the American Chemical Society},
number = 30,
volume = 141,
place = {United States},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on July 5, 2020
Publisher's Version of Record

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Save / Share:

Works referencing / citing this record:

LiMg(IO 3 ) 3 : an excellent SHG material designed by single-site aliovalent substitution
journal, January 2019

  • Chen, Jin; Hu, Chun-Li; Mao, Fei-Fei
  • Chemical Science, Vol. 10, Issue 47
  • DOI: 10.1039/c9sc04832d