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- W3201344751 abstract "The investigation of electromechanical properties for the newly added two-dimensional materials is challenging and enthralling. In this work, we consider studying the piezoelectric and flexoelectric properties of diamane monolayers, firstly proposed by density functional simulations and later synthesized in experiments. For this aim, we develop machine learning-based inter-atomic moment-tensor potentials along with the charge-dipole model to calculate the electrical polarization under mechanical deformations in AB stacked Janus diamane monolayers with hetero halogenation. The developed potential parameters efficiently predict the AB stacked non-Janus diamane lattices and their AA stacked counterpart lattices. Tensile stretching of Janus diamanes produces the in-plane piezoelectricity along with the generation of significant out-of-plane polarization. The piezoelectricity is absent in AB stacked non-Janus diamanes. The increase in structural asymmetry in C4ClH monolayer under bending deformation increase the total polarization by the local electric fields originated from the π − σ and the σ − σ electron interactions. The flexoelectricity of C4ClH is lower than C4FH due to the removal of its high out-of-plane piezoelectric contribution. The Janus diamane monolayer has promising electromechanical energy applications due to its high out-of-plane piezoelectric coefficient, which is nearly 15 times higher than Janus transitional metal dichalcogenide monolayer." @default.
- W3201344751 created "2021-09-27" @default.
- W3201344751 creator A5027418869 @default.
- W3201344751 creator A5065190539 @default.
- W3201344751 creator A5074805688 @default.
- W3201344751 creator A5090972958 @default.
- W3201344751 date "2021-11-01" @default.
- W3201344751 modified "2023-10-15" @default.
- W3201344751 title "Exploring tensile piezoelectricity and bending flexoelectricity of diamane monolayers by machine learning" @default.
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- W3201344751 doi "https://doi.org/10.1016/j.carbon.2021.09.007" @default.
- W3201344751 hasPublicationYear "2021" @default.
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