Journal
PHYSICAL REVIEW B
Volume 94, Issue 9, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.94.094104
Keywords
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Funding
- Engineering and Physical Sciences Research Council (EPSRC) of the U.K. [EP/J017639/1]
- EPSRC [EP/G007489/2, EP/K013688/1, EP/L01709/1]
- Royal Society Wolfson Research Merit Award
- Czech Science Foundation (GA CR) [CAMs - 16-21151Y]
- European Research Council (ERC) under the Starting Grant scheme [BEGMAT - 678462]
- Engineering and Physical Sciences Research Council [EP/L017091/1, EP/D07357X/1, EP/K014560/1, EP/K013688/1, EP/J017639/1, EP/G007489/2] Funding Source: researchfish
- EPSRC [EP/L017091/1, EP/K014560/1, EP/G007489/2, EP/D07357X/1, EP/J017639/1, EP/K013688/1] Funding Source: UKRI
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We used ab initio random structure searching (AIRSS) to investigate polymorphism in C3N4 carbon nitride as a function of pressure. Our calculations reveal new framework structures, including a particularly stable chiral polymorph of space group P4(3)2(1)2 containing mixed sp(2) and sp(3) bonding, that we have produced experimentally and recovered to ambient conditions. As pressure is increased a sequence of structures with fully sp(3)-bonded C atoms and three-fold-coordinated N atoms is predicted, culminating in a dense Pnma phase above 250 GPa. Beyond 650 GPa we find that C3N4 becomes unstable to decomposition into diamond and pyrite-structured CN2.
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