1D group V–VI–VII ternary nanowires: moderate band gaps, easy to exfoliate from bulk, and unexpected ferroelectricity. Issue 8 (8th February 2023)

• Record Type: Journal Article
• Authors: Zhang, Fumin; Chen, Weizhen; Zhang, Yungeng; Yin, Huabing
• Is Part Of: Physical chemistry chemical physics. Volume 25:Issue 8(2023)
• Page Start: 6112
• Page End: 6120
• Publication Date: 2023-02-08
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp05581c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : We predicted a series of 1D group V–VI–VII nanowires with moderate band gaps, high electron mobility, and excellent optical properties. The special symmetry endows AsSI and AsSeI nanowires with promising 1D ferroelectricity. Abstract : One-dimensional nanowires have emerged as compelling ideal materials due to their characteristic structure, properties, and applications in nanodevices. Herein, based on experimental vdW-chain bulk crystals, a series of one-dimensional (1D) X V Y VI Z VII (X = As, Sb, Bi; Y = S, Se, Te; Z = Cl, Br, I) ternary nanowires are theoretically investigated. Such exfoliated 1D nanowires possess excellent stability and moderate band gaps (1.76–3.16 eV). The calculated electron mobilities were found to reach a magnitude of 10 2 cm 2 V −1 s −1 and even up to 322.95 cm 2 V −1 s −1 for 1D BiSeI nanowires, which are much larger than those of the previously reported 1D materials. Furthermore, the appropriate band edge alignments and considerable optical absorption endow 1D X V Y VI Z VII nanowires with prospective photocatalytic properties for water splitting. Notably, AsSI and AsSeI nanowires possess a unique non-centrosymmetric structure and exhibit promising 1D ferroelectricity. Large spontaneous polarization values, P s, of 11.31 × 10 −10 and 6.92 × 10 −10 C m −1 are obtained for 1D AsSI and AsSeI nanowires, respectively, and such 1D ferroelectricity can be regulated by intra-chain strains. Our calculations not only broaden the family of 1D materials but also reveal their great potential applications in electronic, optoelectronic, and ferroelectric devices.