Theoretical exploration on the vibrational and mechanical properties of M3C2/M3C2T2 MXenes |
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Authors: | Kan Luo Xian-Hu Zha Yuhong Zhou Qing Huang Shenghu Zhou Shiyu Du |
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Affiliation: | 1. School of Chemical Engineering, East China University of Science and Technology, Shanghai, China;2. Center for Quantum Computing, Peng Cheng Laboratory, Shenzhen, China;3. Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, China Contribution: Data curation;4. Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, China |
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Abstract: | MXenes have attracted intensive attention in chemistry and material science for their special structures and properties. In order to understand the basic physical properties of the M3C2/M3C2T2 (MSc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W; TF, O, OH) MXenes, first-principles calculations are carried out to investigate the structural, vibrational, and mechanical properties in this work. Both the metal atoms and surface groups can significantly influence the configurations or mechanical behaviors of the MXenes. The dehydrogenation tendency is calculated to evaluate the possible forms of the M3C2(OH)2 toward M3C2O2. The work functions of MXenes functionalized by different groups are compared, and the lower work functions for the OH functionalized ones, which can be as low as 1.358 eV for the Sc3C2(OH)2, suggest potential good performance in electron emission. In addition, the stability, mechanical properties, and the Raman and infrared (IR) activity modes of the MXenes are reported. Generally, functionalized MXenes would present smaller lattice parameters, lower free energies, and stronger mechanical strength compared to their counterparts. The data obtained may provide important theoretical ground for the investigations of the applications of MXenes. |
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Keywords: | first-principles calculations mechanical properties MXenes |
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