Intrinsic Structural, Electrical, Thermal, and Mechanical Properties of the Promising Conductor Mo2C MXene
文献类型：期刊论文
| 作者 | Zha, Xian-Hu1; Yin, Jingshuo1; Zhou, Yuhong1; Huang, Qing1; Luo, Kan1; Lang, Jiajian1; Francisco, Joseph S.2,3; He, Jian4; Du, Shiyu1 |
| 刊名 | Journal of Physical Chemistry C
 |
| 出版日期 | 2016-07-21 |
| 卷号 | 120期号:28页码:15082-15088 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.6b04192 |
| 文献子类 | Article |
| 英文摘要 | 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 10(6) Omega(-1)m(-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 x 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. |
| WOS关键词 | TRANSITION-METAL CARBIDES ; 2-DIMENSIONAL TITANIUM CARBIDE ; HIGH VOLUMETRIC CAPACITANCE ; THERMOELECTRIC-MATERIALS ; MOLYBDENUM ; EXPANSION ; FAMILY ; PLANE ; FILMS |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| 出版者 | AMER CHEMICAL SOC |
| WOS记录号 | WOS:000380590600009 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170332]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Du, Shiyu |
| 作者单位 | 1.Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Specialty Fibers & Nucl Energy Mat, Ningbo 315201, Zhejiang, Peoples R China 2.Purdue Univ, Dept Chem, W Lafayette, IN 47906 USA 3.Purdue Univ, Dept Earth & Atmospher Sci, W Lafayette, IN 47906 USA 4.Chinese Acad Sci, Dalian Inst Chem Phys, Dept Biotechnol, Ctr Translat Med, Dalian 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zha, Xian-Hu,Yin, Jingshuo,Zhou, Yuhong,et al. Intrinsic Structural, Electrical, Thermal, and Mechanical Properties of the Promising Conductor Mo2C MXene[J]. Journal of Physical Chemistry C,2016,120(28):15082-15088. |
| APA | Zha, Xian-Hu.,Yin, Jingshuo.,Zhou, Yuhong.,Huang, Qing.,Luo, Kan.,...&Du, Shiyu.(2016).Intrinsic Structural, Electrical, Thermal, and Mechanical Properties of the Promising Conductor Mo2C MXene.Journal of Physical Chemistry C,120(28),15082-15088. |
| MLA | Zha, Xian-Hu,et al."Intrinsic Structural, Electrical, Thermal, and Mechanical Properties of the Promising Conductor Mo2C MXene".Journal of Physical Chemistry C 120.28(2016):15082-15088. |
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来源：大连化学物理研究所
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