The superconductivity of two-dimensional(2D)materials has extremely important research significance.To date,superconducting transition temperatures(T_(c))of 2D superconductors are still far from practical applications...The superconductivity of two-dimensional(2D)materials has extremely important research significance.To date,superconducting transition temperatures(T_(c))of 2D superconductors are still far from practical applications.Previously,2D MXene Mo_(2)N has been successfully synthesized[Urbankowski et al.Nanoscale 917722,(2017)].We systematically investigate the effects of carbonization and further hydrogenation on the stability,electronic property and superconductivity of 1T-and 2H-M_(2)N(M=Mo,W)based on first-principles calculations.The results show that the 1T-M_(2)N and 2H-M_(2)N(M=Mo,W)are all dynamically and thermodynamically stable after carbonization and further hydrogenation.After carbonization,Tc’s of 1T-M_(2)NC_(2)(M=Mo,W)are all increased,while Tc’s of 2H-M_(2)NC_(2)(M=Mo,W)are all decreased.By further hydrogenation,the Tc’s of 1T-and 2H-M_(2)NC2H2are all increased.Among all of these structures,Tcof 1T-Mo_(2)NC_(2)H_(2)is the highest one,reaching 42.7 K,and the corresponding electron-phonon coupling strengthλis 2.27.Therefore,hydrogenation is an effective method to modulate Tc’s of 2D M_(2)NC_(2)(M=Mo,W)materials.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.12074213,11574108,and 12104253)the Major Basic Program of Natural Science Foundation of Shandong Province(Grant No.ZR2021ZD01)+3 种基金the Natural Science Foundation of Shandong Provincial(Grant No.ZR2023MA082)the Project of Introduction and Cultivation for Young Innovative Talents in Colleges and Universities of Shandong Provincethe Texas Center for Superconductivity at University of Houstonthe Robert A.Welch Foundation(Grant No.E-1146)。
文摘The superconductivity of two-dimensional(2D)materials has extremely important research significance.To date,superconducting transition temperatures(T_(c))of 2D superconductors are still far from practical applications.Previously,2D MXene Mo_(2)N has been successfully synthesized[Urbankowski et al.Nanoscale 917722,(2017)].We systematically investigate the effects of carbonization and further hydrogenation on the stability,electronic property and superconductivity of 1T-and 2H-M_(2)N(M=Mo,W)based on first-principles calculations.The results show that the 1T-M_(2)N and 2H-M_(2)N(M=Mo,W)are all dynamically and thermodynamically stable after carbonization and further hydrogenation.After carbonization,Tc’s of 1T-M_(2)NC_(2)(M=Mo,W)are all increased,while Tc’s of 2H-M_(2)NC_(2)(M=Mo,W)are all decreased.By further hydrogenation,the Tc’s of 1T-and 2H-M_(2)NC2H2are all increased.Among all of these structures,Tcof 1T-Mo_(2)NC_(2)H_(2)is the highest one,reaching 42.7 K,and the corresponding electron-phonon coupling strengthλis 2.27.Therefore,hydrogenation is an effective method to modulate Tc’s of 2D M_(2)NC_(2)(M=Mo,W)materials.
