Phonon-mediated stabilization and softening of 2D transition metal carbides: case studies of Ti2 CO2 and Mo2 CO2

Physical Chemistry Chemical Physics : PCCP
Zhongheng FuRuifeng Zhang

Abstract

Two-dimensional transition metal carbides (MXenes) exhibit excellent thermodynamic stability, mechanical strength and flexibility, which make them promising candidates in flexible devices and reinforcements in nanocomposites. However, the dynamic stability may intrinsically determine the preferred adsorption sites of functional groups in MXenes and lead to premature failure under finite strain before approaching the elastic limits. It is found interestingly that different adsorption sites of the functional groups correspond to the different phonon stabilities and adsorption energies of MXenes, which can be attributed to different hybridization characteristics between the metal-d and O-pz states and delocalized electron behaviors around the metal atoms. Although both Ti2CO2 and Mo2CO2 possess high ideal strengths and superior flexibility, the premature phonon instabilities appear unexpectedly in distinct manners before approaching their elastic limits. An in-depth exploration of the soft modes and deformed electronic structures reveals that a continuously decreasing gap-opening at the Γ point in Ti2CO2 increases after in-plane phonon instability due to the pseudo Jahn-Teller effect, differing from the out-of-plane phonon instabi...Continue Reading

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Citations

Nov 12, 2019·Chemical Reviews·Zhongheng FuRuifeng Zhang
Mar 20, 2021·Advanced Materials·Brian C WyattBabak Anasori

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Software Mentioned

Vienna ab initio simulation package ( VASP )
PHONOPY code
VASP

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