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

• Published in: Nanoscale 2022-02, Vol.14 (5), p.241-251
• Main Authors: Cheng, Zishuang, Zhang, Xiaoming, Zhang, Hui, Liu, Heyan, Yu, Xiao, Dai, Xuefang, Liu, Guodong, Chen, Guifeng
• Format: Article
• Language: English
• Subjects: Aluminum; Anodes; Auxetic materials; Electrode materials; Energy gap; Energy storage; First principles; Germanium; Graphene; Mathematical analysis; Photocatalysis; Physical properties; Poisson's ratio; Rechargeable batteries; Silicon; Storage batteries; Storage capacity; Structural stability; Water splitting
• ISSN: 2040-3364; 2040-3372
• DOI: 10.1039/d1nr08368f

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-C n X 6− n ( n = 1, 2, 4, 5; X = B, N, Al, Si, P, Ga, Ge, As). We found that eleven out of thirty-two Penta-C n X 6− n have good stability and can be further studied. Among them, two materials, namely, Penta-C 4 P 2 and Penta-C 5 P 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-C n X 6− n can become promising anode materials for Na-ion batteries (NIBs) with high storage capacity, while some semiconducting Penta-C n X 6− n can become excellent water splitting photocatalysts. In addition, Penta-C 4 P 2 and Penta-C 2 Al 4 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-C 2 Al 4 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. Two-dimensional binary pentagonal auxetic materials with excellent promise in photocatalysis and energy storage.