Generation of out-of-plane ferroelectric behavior in a one-atom-thick monolayer

Richardson, Nicholas G.; O’Hara, Andrew; Pantelides, Sokrates T.

doi:10.1088/2053-1583/ad4611

Generation of out-of-plane ferroelectric behavior in a one-atom-thick monolayer

Journal Article · Fri May 10 00:00:00 EDT 2024 · 2D Materials

DOI:https://doi.org/10.1088/2053-1583/ad4611· OSTI ID:2349486

Richardson, Nicholas G. ^[1]; ^[2]; ^[3]

Fairfield University, CT (United States); Vanderbilt Univ., Nashville, TN (United States); Vanderbilt University
Vanderbilt Univ., Nashville, TN (United States); Western Michigan Univ., Kalamazoo MI (United States)
Vanderbilt Univ., Nashville, TN (United States)

Ferroelectricity with out-of-plane polarization has so far been found in several two-dimensional (2D) materials, including monolayers comprising three to five planes of atoms, e.g. α-In₂Se₃ and MoTe₂. Here, we explore the generation of out-of-plane polarization within a one-atom-thick monolayer material, namely hexagonal boron nitride. We performed density-functional-theory calculations to explore inducing ferroelectric-like distortions through incorporation of isovalent substitutional impurities that are larger than the host atoms. This disparity in bond lengths causes a buckling of the h-BN, either up or down, which amounts to a dipole with two equivalent energies and opposing orientations. We tested several impurities to explore the magnitude of the induced dipole and the switching energy barrier for dipole inversion. The effects of strain, dipole–dipole interactions, and vertical heterostructures with graphene are further explored. Our results suggest a highly-tunable system with ground state antiferroelectricity and metastable ferroelectricity. Finally, we expect that this work will help foster new ways to include functionality in layered 2D-material-based applications.

View Accepted Manuscript (DOE)

Research Organization:: Vanderbilt Univ., Nashville, TN (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-05CH11231; FG02-09ER46554

OSTI ID:: 2349486

Journal Information:: 2D Materials, Journal Name: 2D Materials Journal Issue: 3 Vol. 11; ISSN 2053-1583

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (38)

Recent Progress in Two‐Dimensional Ferroelectric Materials Guan, Zhao; Hu, He; Shen, Xinwei Advanced Electronic Materials, Vol. 6, Issue 1 https://doi.org/10.1002/aelm.201900818	journal	November 2019
Thickness‐Dependent In‐Plane Polarization and Structural Phase Transition in van der Waals Ferroelectric CuInP ₂ S ₆ Deng, Jianming; Liu, Yanyu; Li, Mingqiang Small, Vol. 16, Issue 1 https://doi.org/10.1002/smll.201904529	journal	December 2019
2D porous nanosheets of Y-doped ZnO for dielectric and ferroelectric applications Goel, Sahil; Sinha, Nidhi; Yadav, Harsh Journal of Materials Science: Materials in Electronics, Vol. 29, Issue 16 https://doi.org/10.1007/s10854-018-9513-2	journal	June 2018
Band gap tuning in aluminum doped two-dimensional hexagonal boron nitride Legesse, Merid; Rashkeev, Sergey N.; Saidaoui, Hamed Materials Chemistry and Physics, Vol. 250 https://doi.org/10.1016/j.matchemphys.2020.123176	journal	August 2020
Two-dimensional ferroelectricity and antiferroelectricity for next-generation computing paradigms Xue, Fei; Ma, Yinchang; Wang, Hua Matter, Vol. 5, Issue 7 https://doi.org/10.1016/j.matt.2022.05.021	journal	July 2022
Strain engineering in two-dimensional nanomaterials beyond graphene Deng, Shikai; Sumant, Anirudha V.; Berry, Vikas Nano Today, Vol. 22 https://doi.org/10.1016/j.nantod.2018.07.001	journal	October 2018
Theoretical investigation of the electronic and optical properties of gallium-doped hexagonal boron nitride through Monte Carlo and ab initio calculations Brito, E.; Leite, L.; Azevedo, S. Physica E: Low-dimensional Systems and Nanostructures, Vol. 106 https://doi.org/10.1016/j.physe.2018.09.021	journal	February 2019
Strain-induced work function in h-BN and BCN monolayers Thomas, S.; Manju, M. S.; Ajith, K. M. Physica E: Low-dimensional Systems and Nanostructures, Vol. 123 https://doi.org/10.1016/j.physe.2020.114180	journal	September 2020
Modulating Ferroelectric Response in Colloidal Semiconductor Nanocrystals through Cation Exchange Bradsher, Cara E.; McBride, James R.; Macdonald, Janet E. Chemistry of Materials, Vol. 31, Issue 11 https://doi.org/10.1021/acs.chemmater.9b01311	journal	May 2019
van der Waals Forces Control the Internal Chemical Structure of Monolayers within the Lamellar Materials CuInP ₂ S ₆ and CuBiP ₂ Se ₆ Tawfik, Sherif Abdulkader; Reimers, Jeffrey R.; Stampfl, Catherine The Journal of Physical Chemistry C, Vol. 122, Issue 39 https://doi.org/10.1021/acs.jpcc.8b05349	journal	September 2018
Room-Temperature, Low-Barrier Boron Doping of Graphene Pan, Lida; Que, Yande; Chen, Hui Nano Letters, Vol. 15, Issue 10 https://doi.org/10.1021/acs.nanolett.5b01839	journal	September 2015
Stretching and Breaking of Ultrathin MoS ₂ Bertolazzi, Simone; Brivio, Jacopo; Kis, Andras ACS Nano, Vol. 5, Issue 12 https://doi.org/10.1021/nn203879f	journal	November 2011
Thin-film ferroelectric materials and their applications Martin, Lane W.; Rappe, Andrew M. Nature Reviews Materials, Vol. 2, Issue 2 https://doi.org/10.1038/natrevmats.2016.87	journal	November 2016
Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials Ding, Wenjun; Zhu, Jianbao; Wang, Zhe Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms14956	journal	April 2017
Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal Watanabe, Kenji; Taniguchi, Takashi; Kanda, Hisao Nature Materials, Vol. 3, Issue 6 https://doi.org/10.1038/nmat1134	journal	May 2004
Boron nitride substrates for high-quality graphene electronics Dean, C. R.; Young, A. F.; Meric, I. Nature Nanotechnology, Vol. 5, Issue 10, p. 722-726 https://doi.org/10.1038/nnano.2010.172	journal	August 2010
Single-layer MoS₂ transistors Radisavljevic, B.; Radenovic, A.; Brivio, J. Nature Nanotechnology, Vol. 6, Issue 3, p. 147-150 https://doi.org/10.1038/nnano.2010.279	journal	January 2011
Room-temperature ferroelectricity in MoTe2 down to the atomic monolayer limit Yuan, Shuoguo; Luo, Xin; Chan, Hung Lit Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-09669-x	journal	April 2019
Two-dimensional materials with piezoelectric and ferroelectric functionalities Cui, Chaojie; Xue, Fei; Hu, Wei-Jin npj 2D Materials and Applications, Vol. 2, Issue 1 https://doi.org/10.1038/s41699-018-0063-5	journal	June 2018
Enhanced optoelectronic performances of vertically aligned hexagonal boron nitride nanowalls-nanocrystalline diamond heterostructures Sankaran, Kamatchi Jothiramalingam; Hoang, Duc Quang; Kunuku, Srinivasu Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep29444	journal	July 2016
Recent progress in the tailored growth of two-dimensional hexagonal boron nitride via chemical vapour deposition Sun, Jingyu; Lu, Chen; Song, Yingze Chemical Society Reviews, Vol. 47, Issue 12 https://doi.org/10.1039/C8CS00167G	journal	January 2018
van der Waals forces control ferroelectric–antiferroelectric ordering in CuInP ₂ S ₆ and CuBiP ₂ Se ₆ laminar materials Reimers, Jeffrey R.; Tawfik, Sherif Abdulkader; Ford, Michael J. Chemical Science, Vol. 9, Issue 39 https://doi.org/10.1039/C8SC01274A	journal	January 2018
Enhanced energy-storage performance with excellent stability under low electric fields in BNT–ST relaxor ferroelectric ceramics Ma, Weigang; Zhu, Yiwei; Marwat, Mohsin Ali Journal of Materials Chemistry C, Vol. 7, Issue 2 https://doi.org/10.1039/C8TC04447C	journal	January 2019
Causes of ferroelectricity in HfO ₂ -based thin films: an ab initio perspective Dogan, Mehmet; Gong, Nanbo; Ma, Tso-Ping Physical Chemistry Chemical Physics, Vol. 21, Issue 23 https://doi.org/10.1039/C9CP01880H	journal	January 2019
A review on the development of lead-free ferroelectric energy-storage ceramics and multilayer capacitors Zhang, Haibo; Wei, Tian; Zhang, Qi Journal of Materials Chemistry C, Vol. 8, Issue 47 https://doi.org/10.1039/D0TC04381H	journal	January 2020
Ferroelectricity in hafnium oxide thin films Böscke, T. S.; Müller, J.; Bräuhaus, D. Applied Physics Letters, Vol. 99, Issue 10 https://doi.org/10.1063/1.3634052	journal	September 2011
Defect-mediated leakage in lithium intercalated bilayer graphene O’Hara, Andrew; Kahn, R. Emmett; Zhang, Yu-Yang AIP Advances, Vol. 7, Issue 4 https://doi.org/10.1063/1.4980052	journal	April 2017
Promising ferroelectricity in 2D group IV tellurides: a first-principles study Wan, Wenhui; Liu, Chang; Xiao, Wende Applied Physics Letters, Vol. 111, Issue 13 https://doi.org/10.1063/1.4996171	journal	September 2017
Enhancement of p-type conductivity of monolayer hexagonal boron nitride by driving Mg incorporation through low-energy path with N-rich condition Wang, Yuejin; Liu, Guozhen; Lu, Shiqiang Applied Physics Letters, Vol. 116, Issue 21 https://doi.org/10.1063/5.0004923	journal	May 2020
Effects of thin metal contacts on few-layer van der Waals ferrielectric CuInP2S6 O’Hara, Andrew; Tao, Lei; Neumayer, Sabine M. Journal of Applied Physics, Vol. 132, Issue 11 https://doi.org/10.1063/5.0096704	journal	September 2022
Lattice match and lattice mismatch models of graphene on hexagonal boron nitride from first principles Zhao, Xiaoyang; Li, Linyang; Zhao, Mingwen Journal of Physics: Condensed Matter, Vol. 26, Issue 9 https://doi.org/10.1088/0953-8984/26/9/095002	journal	February 2014
Strain engineering to facilitate the occurrence of 2D ferroelectricity in CuInP ₂ S ₆ monolayer Sun, Zhi-Zheng; Xun, Wei; Jiang, Li Journal of Physics D: Applied Physics, Vol. 52, Issue 46 https://doi.org/10.1088/1361-6463/ab3aa7	journal	September 2019
Dawn of nitride ferroelectric semiconductors: from materials to devices Wang, Ping; Wang, Ding; Mondal, Shubham Semiconductor Science and Technology, Vol. 38, Issue 4 https://doi.org/10.1088/1361-6641/acb80e	journal	March 2023
Ferrielectric ordering in lamellar CuInP 2 S 6 Maisonneuve, V.; Cajipe, V. B.; Simon, A. Physical Review B, Vol. 56, Issue 17 https://doi.org/10.1103/PhysRevB.56.10860	journal	November 1997
Lattice vibrational modes and phonon thermal conductivity of monolayer MoS 2 Cai, Yongqing; Lan, Jinghua; Zhang, Gang Physical Review B, Vol. 89, Issue 3 https://doi.org/10.1103/PhysRevB.89.035438	journal	January 2014
Recent Materials Characterizations of [2D] and [3D] Thin Film Ferroelectric Structures Scott, J. F.; Morrison, F. D.; Miyake, M. Journal of the American Ceramic Society, Vol. 88, Issue 7 https://doi.org/10.1111/j.1551-2916.2005.00486.x	journal	July 2005
Optical, photonic and optoelectronic properties of graphene, h-BN and their hybrid materials Wang, Jingang; Ma, Fengcai; Liang, Wenjie Nanophotonics, Vol. 6, Issue 5 https://doi.org/10.1515/nanoph-2017-0015	journal	June 2017
Optoelectronic Properties of Monolayer Hexagonal Boron Nitride on Different Substrates Measured by Terahertz Time-Domain Spectroscopy Bilal, Muhammad; Xu, Wen; Wang, Chao Nanomaterials, Vol. 10, Issue 4 https://doi.org/10.3390/nano10040762	journal	April 2020

Similar Records

Intrinsic Two-Dimensional Ferroelectricity with Dipole Locking

Journal Article · Wed May 30 20:00:00 EDT 2018 · Physical Review Letters · OSTI ID:1637280

Microscopic Manipulation of Ferroelectric Domains in SnSe Monolayers at Room Temperature

Journal Article · Mon Aug 17 20:00:00 EDT 2020 · Nano Letters · OSTI ID:1651221

Related Subjects

36 MATERIALS SCIENCE
antiferroelectric
density functional theory
ferroelectric
h-BN
monolayer

Generation of out-of-plane ferroelectric behavior in a one-atom-thick monolayer

Citation Formats

References (38)

Similar Records

Related Subjects