Chemical exfoliation of MAX phases into two-dimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems. To gain insight into the exfoliation possibility of MAX phases and to identify which MAX phases are promising candidates for successful exfoliation into 2D MXenes, we perform extensive electronic structure and phonon calculations, and determine the force constants, bond strengths, and static exfoliation energies of MAX phases to MXenes for 82 different experimentally synthesized crystalline MAX phases. Our results show a clear correlation between the force constants and the bond strengths. As the total force constant of an "A" atom contributed from the neighboring atoms is smaller, the exfoliation energy becomes smaller, thus making exfoliation easier. We propose 37 MAX phases for successful exfoliation into 2D Ti2C, Ti3C2, Ti4C3, Ti5C4, Ti2N, Zr2C, Hf2C, V2C, V3C2, V4C3, Nb2C, Nb5C4, Ta2C, Ta5C4, Cr2C, Cr2N, and Mo2C MXenes. In addition, we explore the effect of charge injection on MAX phases. We find that the injected charges, both electrons and holes, are mainly received by the transition metals. This is due to the electronic property of MAX phases that the states near the Fermi energy are mainly dominated by d orbitals of the transition metals. For negatively charged MAX phases, the electrons injected cause swelling of the structure and elongation of the bond distances along the c axis, which hence weakens the binding. For positively charged MAX phases, on the other hand, the bonds become shorter and stronger. Therefore, we predict that the electron injection by electrochemistry or gating techniques can significantly facilitate the exfoliation possibility of MAX phases to 2D MXenes.
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Nanoscale
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Transport at Nanoscale Interfaces Laboratory, Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland.
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*Kraig S. Vandewalle, DDS, MS, Col (ret), USAF, DC, Air Force Consultant in Dental Research Advanced Education in General Dentistry Residency, AF Postgraduate Dental School, Joint Base San Antonio - Lackland, TX, USA; Uniformed Services University of the Health Sciences, Bethesda, MD, USA.
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Faculty III Process Sciences, Institute of Materials Science and Technology, Chair of Advanced Ceramic Materials, Technische Universität Berlin, Straße des 17. Juni 135, 10623 Berlin, Germany.
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Department of Electrical and Electronic Engineering, The University of Hong Kong, Chow Yei Ching 506, Hong Kong, 999077, HONG KONG.
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View Article and Find Full Text PDFACS Appl Mater Interfaces
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Instituto de Ciencia de Materiales de Barcelona (ICMAB-CSIC), Campus UAB, Carrer dels Til·lers, s/n, Bellaterra, 08193 Barcelona, Spain.
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