First-principles study of two-dimensional transition metal carbide M n+1 C n O 2(M=Nb,Ta)

In the present work, the three stable MXenes M n+1 C n O 2 (M=Nb,Ta) are explored based onfirst-principles calculations. These materials are important derivatives of 2D materials and exhib-it distinctive properties, holding vast potential in nanodevices. All these M n+1 C n O 2 (M=Nb,Ta)materials ex...

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Published in:arXiv.org 2024-03
Main Authors: Shang, Yue, Han, Yifan, Wan, Wenhui, Liu, Yong, Ge, Yanfeng
Format: Article
Language:English
Subjects:
First principles
Metal carbides
MXenes
Nanotechnology devices
Niobium
Phonons
Tantalum
Transition metals
Two dimensional materials
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Summary:In the present work, the three stable MXenes M n+1 C n O 2 (M=Nb,Ta) are explored based onfirst-principles calculations. These materials are important derivatives of 2D materials and exhib-it distinctive properties, holding vast potential in nanodevices. All these M n+1 C n O 2 (M=Nb,Ta)materials exhibit outstanding superconducting performance, with corresponding superconductingtransition temperatures of 23.00K, 25.00K, and 29.00K. Analysis reveals that the high supercon-ducting transition temperatures of MXenes M n+1 C n O 2 (M=Nb,Ta) are closely associated with thehigh value of the logarithmic average of phonon frequencies, {\omega} log , and the strong electron-phononcoupling (EPC), attributed to the crucial contribution of low-frequency phonons. Additionally, weapplied strain treatments of 2% and 4% to M n+1 C n O 2 (M=Nb,Ta), resulting in varying changes insuperconducting transition temperatures under different strains.
ISSN:2331-8422