Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current

• Published in: npj computational materials Vol. 8; no. 1; pp. 1 - 9
• Main Authors: Guo, Yaguang, Zhou, Jian, Xie, Huanhuan, Chen, Yanyan, Wang, Qian
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 15.03.2022; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/119; 639/301/357; Characterization and Evaluation of Materials; Chemistry and Materials Science; Computational Intelligence; Electric polarization; Ferroelectric materials; Ferroelectricity; First principles; High-throughput screening; Materials Science; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mathematical Modeling and Industrial Mathematics; Metal compounds; Monolayers; Phase transitions; Piezoelectricity; Screening; Theoretical; Transition metal compounds; Two dimensional materials

Two-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 f...