Abstract
AbstractTwo-dimensional (2D) materials entirely composed of pentagon motifs are of interest for their wide applications. Here, we demonstrate that in-plane polar symmetry can exist in ternary pentagonal monolayers, where the induced electric polarization is not associated with specific conditions, such as ferroelectric phase transition, strain gradient, and layer stacking, but is an intrinsic structural property coming from the orderly arranged polar bonds. Based on the high-throughput screening method and first-principles calculations, we find eight stable 2D polar transition metal compounds with a number of intriguing properties. In particular, their piezoelectric coefficients are three orders of magnitude larger than those of 2D elemental and binary pentagonal structures, and their bulk photovaltaic shift current can reach up to 300 μA V−2, superior to that of 2D conventional ferroelectric materials such as GeS. Our identified pentagonal monolayers not only expand the family of 2D pyroelectric materials, but also hold potential for energy conversions.
Funder
National Natural Science Foundation of China
Fundamental Research Funds for the Central Universities
Publisher
Springer Science and Business Media LLC
Subject
Computer Science Applications,Mechanics of Materials,General Materials Science,Modeling and Simulation
Reference71 articles.
1. Fong, D. D. et al. Ferroelectricity in ultrathin perovskite films. Science 304, 1650–1653 (2004).
2. Gruverman, A. et al. Tunneling electroresistance effect in ferroelectric tunnel junctions at the nanoscale. Nano Lett. 9, 3539–3543 (2009).
3. Hu, W. J., Wang, Z., Yu, W. & Wu, T. Optically controlled electroresistance and electrically controlled photovoltage in ferroelectric tunnel junctions. Nat. Commun. 7, 1–9 (2016).
4. Lee, D. et al. Emergence of room-temperature ferroelectricity at reduced dimensions. Science 349, 1314–1317 (2015).
5. Cui, C., Xue, F., Hu, W.-J. & Li, L.-J. Two-dimensional materials with piezoelectric and ferroelectric functionalities. NPJ 2D Mater. Appl. 2, 1–14 (2018).
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