A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes Supported by the National Natural Science Foundation of China under Grant Nos. 11605273, 21571185, U1404111, 11504089, 21501189, 21676291, the Shanghai Municipal Science and Technology Commission 16ZR1443100, the Strategic Priority Research Program of the Chinese Academy of Sciences (XDA02040104) |
(Color online) Total and localized DOS of pristine and surface functionalized Zr3C2 MXenes. Zr1 represents the superficial Zr layers, and Zr2 is the middle Zr layer. The vertical line represents the Fermi level. |