Details
| Original language | English |
|---|---|
| Pages (from-to) | 558-567 |
| Number of pages | 10 |
| Journal | CARBON |
| Volume | 185 |
| Early online date | 15 Sept 2021 |
| Publication status | Published - 15 Nov 2021 |
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.
Keywords
- Flexoelectricity, Janus diamane monolayer, Machine learning, Piezoelectricity
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Materials Science(all)
- General Materials Science
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In: CARBON, Vol. 185, 15.11.2021, p. 558-567.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Exploring tensile piezoelectricity and bending flexoelectricity of diamane monolayers by machine learning
AU - Javvaji, Brahmanandam
AU - Mortazavi, Bohayra
AU - Zhuang, Xiaoying
AU - Rabczuk, Timon
N1 - Funding Information: The authors gratefully acknowledge the sponsorship from the ERC Starting Grant COTOFLEXI (Grant No. 802205). Authors also acknowledge the support of the cluster system team at the Leibniz Universitat of Hannover, Germany.
PY - 2021/11/15
Y1 - 2021/11/15
N2 - 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.
AB - 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.
KW - Flexoelectricity
KW - Janus diamane monolayer
KW - Machine learning
KW - Piezoelectricity
UR - http://www.scopus.com/inward/record.url?scp=85115986203&partnerID=8YFLogxK
U2 - 10.1016/j.carbon.2021.09.007
DO - 10.1016/j.carbon.2021.09.007
M3 - Article
AN - SCOPUS:85115986203
VL - 185
SP - 558
EP - 567
JO - CARBON
JF - CARBON
SN - 0008-6223
ER -