Two-dimensional(2D)materials are promising candidates for uses in next-generation electronic and optoelectronic devices.However,only a few high-quality 2D materials have been mechanically exfoliated to date.One of the...Two-dimensional(2D)materials are promising candidates for uses in next-generation electronic and optoelectronic devices.However,only a few high-quality 2D materials have been mechanically exfoliated to date.One of the critical issues is that the exfoliability of 2D materials from their bulk precursors is unknown.To assess the exfoliability of potential 2D materials from their bulk counterparts,we derived an elasticity-based-exfoliability measure based on an exfoliation mechanics model.The proposed measure has a clear physical meaning and is universally applicable to all material systems.We used this measure to calculate the exfoliability of 10,812 crystals having a first-principles calculated elastic tensor.By setting the threshold values for easy and potential exfoliation based on already-exfoliated materials,we predicted 58 easily exfoliable bulk crystals and 90 potentially exfoliable bulk crystals for 2D materials.As evidence,a topology-based algorithm indicates that there is no interlayer bondingtopology for 93%predicted exfoliable bulk crystals,and the analysis on packing ratios shows that 99%predicted exfoliable bulk crystals exhibit a relatively low packing ratio value.Moreover,literature survey shows that 34 predicted exfoliable bulk crystals have been experimentally exfoliated into 2D materials.In addition,the characteristics of these predicted 2D materials were discussed for practical use of such materials.展开更多
基金This work was supported by the National Natural Science Foundation of China(12172261 and 11902225)XJ.acknowledges the technical assistance from Xiaoang Yuan and Boxue Wang.The numerical calculations in this work have been performed on a supercomputing system in the Supercomputing Center of Wuhan University.
文摘Two-dimensional(2D)materials are promising candidates for uses in next-generation electronic and optoelectronic devices.However,only a few high-quality 2D materials have been mechanically exfoliated to date.One of the critical issues is that the exfoliability of 2D materials from their bulk precursors is unknown.To assess the exfoliability of potential 2D materials from their bulk counterparts,we derived an elasticity-based-exfoliability measure based on an exfoliation mechanics model.The proposed measure has a clear physical meaning and is universally applicable to all material systems.We used this measure to calculate the exfoliability of 10,812 crystals having a first-principles calculated elastic tensor.By setting the threshold values for easy and potential exfoliation based on already-exfoliated materials,we predicted 58 easily exfoliable bulk crystals and 90 potentially exfoliable bulk crystals for 2D materials.As evidence,a topology-based algorithm indicates that there is no interlayer bondingtopology for 93%predicted exfoliable bulk crystals,and the analysis on packing ratios shows that 99%predicted exfoliable bulk crystals exhibit a relatively low packing ratio value.Moreover,literature survey shows that 34 predicted exfoliable bulk crystals have been experimentally exfoliated into 2D materials.In addition,the characteristics of these predicted 2D materials were discussed for practical use of such materials.
