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arXiv · 2403.06380

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

Yue Shang·Yifan Han·Wenhui Wan·Yong Liu·Yanfeng Ge
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Abstract

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.

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Yue Shang, Yifan Han, Wenhui Wan, Yong Liu, Yanfeng Ge. 2024-03-11. First-principles study of two-dimensional transition metal carbide M n+1 C n O 2(M=Nb,Ta). https://arxiv.org/abs/2403.06380

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