Issue 5, 2022

Binary pentagonal auxetic materials for photocatalysis and energy storage with outstanding performances

Abstract

Since the discovery of penta-graphene, two-dimensional (2-D) pentagonal-structured materials have been highly expected to have desirable performance because of their unique structures and accompanied physical properties. Hence, based on the first-principles calculations, we performed a systematical study on the structure, stability, mechanical and electronic properties, and potential applications on carbon-based pentagonal materials with binary compositions, namely, Penta-CnX6−n (n = 1, 2, 4, 5; X = B, N, Al, Si, P, Ga, Ge, As). We found that eleven out of thirty-two Penta-CnX6−n have good stability and can be further studied. Among them, two materials, namely, Penta-C4P2 and Penta-C5P are metallic, and others are indirect band gap semiconductors, whose band gaps calculated by the HSE06 functional are in the range of 1.37–6.43 eV, covering the infrared-visible–ultraviolet regions. Furthermore, we found that metallic Penta-CnX6−n can become promising anode materials for Na-ion batteries (NIBs) with high storage capacity, while some semiconducting Penta-CnX6−n can become excellent water splitting photocatalysts. In addition, Penta-C4P2 and Penta-C2Al4 were found to have obvious in-plane negative Poisson's ratio (NPR) of −0.083 and −0.077, respectively. More interestingly, we found that Penta-C2Al4 exhibits a peculiar in-plane half negative Poisson's ratio (H-NPR) with the fundamental mechanism clarified. These outstanding performances endow binary pentagonal materials with excellent application prospects.

Graphical abstract: Binary pentagonal auxetic materials for photocatalysis and energy storage with outstanding performances

Supplementary files

Article information

Article type
Paper
Submitted
21 Dec 2021
Accepted
07 Jan 2022
First published
10 Jan 2022

Nanoscale, 2022,14, 2041-2051

Binary pentagonal auxetic materials for photocatalysis and energy storage with outstanding performances

Z. Cheng, X. Zhang, H. Zhang, H. Liu, X. Yu, X. Dai, G. Liu and G. Chen, Nanoscale, 2022, 14, 2041 DOI: 10.1039/D1NR08368F

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