Authors

Abstract

In this work, using plane wave method in the framework of density-functional theory, we calculated clamped-ion and relaxed-ion elasticity, stress and strain piezoelectric independent coefficients for seven stable combinations of honeycomb monolayers XY (X:B,Al,Ga,In ; Y:N,P,As,Sb). The coefficients calculations by two methods of density functional perturbation theory (DFPT) and finite difference (FD) have been done with very good agreement. The results showed that seven combined BN, BP, BAs, BSb, AlN, GaN and InN have honeycomb structure and polarized, and because of the 3m point-group symmetry in this class of 2D materials only exhibit two  independent  elasticity coefficients and one independent stress or strain piezoelectric coefficient. Among the seven combinations, the highest relaxed-ion piezoelectric coefficients calculated for AlN(d11=3.05 pm/V) and InN (d11=7.01 pm/V) .The group of 2D polarized materials that exhibit simultaneously piezoelectric and semiconducting properties are good candidates for use in the new branch of nanotechnology called nanopiezotronics.

Keywords

[1] Hye Jung Kim, Mohammad Noor-A-Alam, Jong Yeog Son, Young-Han Shin, Origin of piezoelectricity in monolayer halogenated graphane piezoelectrics, Chemical Physics Letters 603 (2014) 62–66.
[2] B. Y. Lee et al, Virus-based piezoelectric energy generation , Nature Nanotechnology 7 (2012) 351-356 .
[3] S.R. Anton, H.A. Sodano, A review of power harvesting using piezoelectric materials (2003-2006) , Smart Materials and Structures 16 (3) (2007).
[4] S. P. Li et al., Size effects in nanostructured ferroelectrics Physics Letters A 212 (1996) 341-346.
[5] D. D. Fong et al., Ferroelectricity in ultrathin perovskite films, Science 304 (2004) 1650-1653.
[6] X. Quan, C. W. Marvin, L. Seebald, G. R. Hutchison, Single-Molecule Piezoelectric Deformation: Rational Design from First-Principles Calculations, Journal of Physical Chemistry C 117 (2013) 16783-16790.
[7] T. Shimada, X. Wang, Y. Kondo, T. Kitamura, Absence of Ferroelectric Critical Size in Ultrathin PbTiO3 Nanotubes: A Density-Functional Theory Study, Physical
Review Letters 108 (2012).
[8] Z. L. Wang, The new field of nanopiezotronics, Mater. Today 10 (2007) 20-28.
[9] C. J. Chang et al, A large area bimaterial sheet of piezoelectric nanogenerators for energy harvesting: Effect of RF sputtering on ZnO nanorod, Microelectron. Eng 88 (2011) 2236–2241.
[10] Z. L. Wang and J. Song, Piezoelectric Nanogenerators Based on Zinc Oxide Nanowire Arrays ,Science 312 (2006) 242–246.
[11] K.S. Novoselov et al, Electric Field Effect in Atomically Thin Carbon Films, Science 306 (5696) (2004) 666-669.
[12] Chuan-Jia Tong et al, New manifold two-dimensional single-layer structures of zinc-blende compounds, J. Mater. Chem. A 2 (2014) 17971.
[13] Michael N. Blonsky et al., Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials, ACS Nano 9(10) (2015) 9885–9891.
[14] Xifan Wu, David Vanderbilt, and D. R. Hamann, Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory, Phys. Rev B 72 (2005) 035105.
[15] D. Vanderbilt, Berry-phase theory of proper piezoelectric response, Phys. Chem. Solids 61(2000) 147.
[16] R. D. King-Smith and D. Vanderbilt, Theory of polarization of crystalline solids, Phys. Rev. B 47 (1993) 1651.
[17] X. Gonze et al, ABINIT: First-principles approach to material and nanosystem properties, Comput. Phys. Commun. 180 (2009) 2582.
[18] H. Şahin et al, Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations, Phys. Rev. B 80 (2009) 155453.
[19] Karel-Alexander et al, Intrinsic Piezoelectricity in Two-Dimensional Materials, Phys. Chem. Lett 3 (2012) 2871−2876.
[20] Bechmann, R. Elastic and Piezoelectric Constants of Alpha-Quartz. Phys. Rev. 110 (1958) 1060−1061.
[21] Lueng, C. M.; Chan, H. L. W.; Surya, C.; Choy, C. L. Piezoelectric Coefficient of Aluminum Nitride and Gallium Nitride. J. Appl. Phys. 88 (2000) 5360.
[22] Low, T. S.; Guo, W. Modeling of a Three-Layer Piezoelectric Bimorph Beam with Hysteresis. J. Microelectromech Syst. 4 (1995) 230–237.
[23] K. H. Michel and B. Verberck, Theory of elastic and piezoelectric effects in two-dimensional hexagonal boron nitride, Phys. Rev. B 8

تحت نظارت وف ایرانی