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

Zishuang Cheng; Xiaoming Zhang; Hui Zhang; Heyan Liu; Xiao Yu; Xuefang Dai; Guodong Liu; Guifeng Chen

doi:10.1039/d1nr08368f

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

Nanoscale. 2022 Feb 3;14(5):2041-2051. doi: 10.1039/d1nr08368f.

Authors

Zishuang Cheng^{1

2}, Xiaoming Zhang^{1

2

3}, Hui Zhang^{1

2}, Heyan Liu^{1

2

3}, Xiao Yu^{1

2}, Xuefang Dai^{1

2}, Guodong Liu^{1

2}, Guifeng Chen^{1

2}

Affiliations

¹ State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Hebei University of Technology, Tianjin 300130, China. zhangxiaoming87@hebut.edu.cn.
² School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China.
³ State Key Laboratory of Baiyunobo Rare Earth Resource Researches and Comprehensive Utilization, Baotou Research Institute of Rare Earths, Baotou 014030, China.

PMID: 35076048
DOI: 10.1039/d1nr08368f

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-C_nX_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_nX_6-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-C_nX_6-n can become promising anode materials for Na-ion batteries (NIBs) with high storage capacity, while some semiconducting Penta-C_nX_6-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.