Open Access
RSC Advances, volume 10, issue 5, pages 2448-2452
High-pressure formation of antimony nitrides: a first-principles study
Publication type: Journal Article
Publication date: 2020-01-14
Journal:
RSC Advances
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 3.9
ISSN: 20462069, 20462069
General Chemistry
General Chemical Engineering
Abstract
The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using the first principles projector augmented wave method. The relationship between the formation enthalpy and the composition of the Sb-N system has been explored. The novel Sb2N3 with the Cmcm space group is stable in a narrow pressure range from 100 GPa to 120 GPa. Apart from the Sb2N3, two nitrogen-rich phases SbN2 and SbN4 were predicted. The SbN2 with the C2/m space group is stable at 12 GPa and then transforms to the high-pressure phase at 23 GPa. The nitrogen-rich SbN4 appears at 14 GPa then undergoes C2/m → P1̄ → P1̄ phase transitions, and the calculated pressures of the phase transitions are 31 and 60 GPa, respectively. The nitrogen-rich SbN2 and SbN4 have similar structural features. Both SbN2 and SbN4 can be seen as a sandwich structure composed of the Sb-N layers and N2 dimers. The pressure-induced phase transitions of SbN2 and SbN4 are accompanied by the electron transfer between the Sb-N layers and N2 dimers. Moreover, the nitrogen-rich SbN4 has a higher energy density of 2.42 kJ g-1 and is a potentially high energy density material.
Top-30
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Lili L. et al. High-pressure formation of antimony nitrides: a first-principles study // RSC Advances. 2020. Vol. 10. No. 5. pp. 2448-2452.
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Lili L., Liu Y., Li D., Wei S. High-pressure formation of antimony nitrides: a first-principles study // RSC Advances. 2020. Vol. 10. No. 5. pp. 2448-2452.
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TY - JOUR
DO - 10.1039/c9ra09438e
UR - https://doi.org/10.1039/c9ra09438e
TI - High-pressure formation of antimony nitrides: a first-principles study
T2 - RSC Advances
AU - Lili, Lian
AU - Li, Da
AU - Wei, Shuli
AU - Liu, Yan
PY - 2020
DA - 2020/01/14 00:00:00
PB - Royal Society of Chemistry (RSC)
SP - 2448-2452
IS - 5
VL - 10
SN - 2046-2069
SN - 2046-2069
ER -
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@article{2020_Lili,
author = {Lian Lili and Da Li and Shuli Wei and Yan Liu},
title = {High-pressure formation of antimony nitrides: a first-principles study},
journal = {RSC Advances},
year = {2020},
volume = {10},
publisher = {Royal Society of Chemistry (RSC)},
month = {jan},
url = {https://doi.org/10.1039/c9ra09438e},
number = {5},
pages = {2448--2452},
doi = {10.1039/c9ra09438e}
}
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Lili, Lian, et al. “High-pressure formation of antimony nitrides: a first-principles study.” RSC Advances, vol. 10, no. 5, Jan. 2020, pp. 2448-2452. https://doi.org/10.1039/c9ra09438e.