Phosphorus Dimerization in Gallium Phosphide at High Pressure

Lavina, Barbara; Kim, Eunja; Cynn, Hyunchae; Weck, Philippe F.; Seaborg, Kelly; Siska, Emily; Meng, Yue; Evans, William

doi:10.1021/acs.inorgchem.7b02478

Title: Phosphorus Dimerization in Gallium Phosphide at High Pressure

Journal Article · Fri Feb 09 00:00:00 EST 2018 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.7b02478· OSTI ID:1469659

^[1]; Kim, Eunja ^[1]; Cynn, Hyunchae ^[2];

^[3]; Seaborg, Kelly ^[1]; Siska, Emily ^[1]; Meng, Yue ^[4]; Evans, William ^[2]

Univ. of Nevada, Las Vegas, NV (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Carnegie Inst. of Washington, Argonne, IL (United States). Geophysical Lab., High Pressure Collaborative Access Team (HPCAT)

Using combined experimental and computational approaches, we show in this paper that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate that this structure is more thermodynamically stable above ~20 GPa than previously proposed polymorphs. In contrast to other polymorphs, the oS24 phase shows a strong bonding differentiation and distorted fivefold coordination geometries of both P atoms. The shortest bond of the phase is a single covalent P–P bond measuring 2.171(11) Å at synthesis pressure. Phosphorus dimerization in GaP sheds light on the nature of the super-Cmcm phase and provides critical new insights into the high-pressure polymorphism of octet semiconductors. Bond directionality and anisotropy explain the relatively low symmetry of this high-pressure phase.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); National Aeronautics and Space Administration (NASA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; National Science Foundation (NSF)

Grant/Contract Number:: AC04-94AL85000; AC52-07NA27344; NA0001982; NNX10AN23H; NA0003525; NA0001974; FG02-99ER45775; AC02−06CH11357; EAR 11- 57758; EAR-1128799; FG02-94ER14466

OSTI ID:: 1469659

Alternate ID(s):: OSTI ID: 1581485

Report Number(s):: SAND2017-7495J; LLNL-JRNL-699313; 655398

Journal Information:: Inorganic Chemistry, Vol. 57, Issue 5; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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Cited By (4)

Excitons in InP, GaP, and ${Ga}_{x} {In}_{1 - x} P$ quantum dots: Insights from time-dependent density functional theory Ma, Xiaoyu; Min, Jingjing; Zeng, Zaiping Physical Review B, Vol. 100, Issue 24 https://doi.org/10.1103/physrevb.100.245404	journal	December 2019
Gold nanorods as a high-pressure sensor of phase transitions and refractive-index gauge Runowski, Marcin; Sobczak, Szymon; Marciniak, Jędrzej Nanoscale, Vol. 11, Issue 18 https://doi.org/10.1039/c9nr02792k	journal	January 2019
Electrical Transport Properties of Gallium Phosphide under High Pressure Li, Yuqiang; Liu, Jie; Xiao, Ningru physica status solidi (b), Vol. 257, Issue 3 https://doi.org/10.1002/pssb.201900470	journal	September 2019
Excitons in InP, GaP, GaInP quantum dots: Insights from time-dependent density functional theory Ma, Xiaoyu; Min, Jingjing; Zeng, Zaiping arXiv https://doi.org/10.48550/arxiv.1908.09430	text	January 2019

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