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

2024/03/11 by Yue Shang, Shang, Yue, Yifan Han +7
Engineering · Materials Science · #Advanced ceramic materials synthesis #Advanced materials and composites #FOS: Physical sciences #Metallurgical and Alloy Processes #Superconductivity (cond-mat.supr-con)

paper · pdf · doi:10.48550/arxiv.2403.06380

openalex publication_date 2024/03/11 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

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, ω 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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