Intrinsic Structural, Electrical, Thermal, and Mechanical Properties of the Promising Conductor Mo2C MXene

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• 作者：Xian-Hu Zha ; Jingshuo Yin ; Yuhong Zhou ; Qing Huang ; Kan Luo ; Jiajian Lang ; Joseph S. Francisco ; Jian He ; Shiyu Du
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：July 21, 2016
• 年：2016
• 卷：120
• 期：28
• 页码：15082-15088
• 全文大小：437K
• 年卷期：0
• ISSN：1932-7455

文摘

Mo₂C, the newly synthesized MXene with a large lateral size and superconductivity property, has attracted increasing interest in material science. Employing first-principles density functional calculations, its intrinsic structural, electrical, thermal, and mechanical properties are investigated in this work. It is found that this MXene is nonmagnetic with a small molar volume. The electrical conductivity is predicted in the order of 10⁶ Ω^–1m^–1, and its value is significantly influenced by doping. For thermal conductivity, both of the electron and phonon contributions are studied. At room temperature, the Mo₂C’s thermal conductivity is determined to be 48.4 Wm^–1 K^–1, which can be further enhanced by increasing temperature and introducing n-type dopants. The specific heat and thermal expansion coefficient are also assessed, and their values at room temperature are calculated as 290 Jkg^–1 K^–1 and 2.26 × 10^–6 K^–1, respectively. Moreover, the thermal contraction of the MXene is found at low temperatures. Under biaxial strains, the elastic modulus is predicted as 312 ± 10 GPa, and the ideal strength is determined to be 20.8 GPa at a critical strain of 0.086. In view of the small molar volume, superhigh electrical conductivity, favorable thermal conductivity, low thermal expansion coefficient, and high mechanical strength, the Mo₂C MXene generally merits more widespread applications besides superconductors, such as applying to substrates for other layer materials, and candidate materials for batteries and supercapacitors.