Joint Center for Theoretical Physics, and Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004, China.
International Joint Research Laboratory of New Energy Materials and Devices of Henan Province, School of Physics and Electronics, Henan University, Kaifeng 475004, China.
Phys Chem Chem Phys. 2023 Feb 22;25(8):6112-6120. doi: 10.1039/d2cp05581c.
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) XYZ (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 cm V s and even up to 322.95 cm V s 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 XYZ 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, , of 11.31 × 10 and 6.92 × 10 C m 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.
一维纳米线因其独特的结构、性能以及在纳米器件中的应用而成为极具吸引力的理想材料。在此，我们基于实验范德华链体块晶体，对一系列一维（1D）XYZ（X = As、Sb、Bi；Y = S、Se、Te；Z = Cl、Br、I）三元纳米线进行了理论研究。这些剥离的 1D 纳米线具有出色的稳定性和适中的带隙（1.76-3.16 eV）。计算得到的电子迁移率高达 10 cm V s，甚至对于 1D BiSeI 纳米线可达 322.95 cm V s，远高于之前报道的 1D 材料。此外，适当的能带边缘排列和可观的光吸收使 1D XYZ 纳米线具有潜在的光解水催化性能。值得注意的是，AsSI 和 AsSeI 纳米线具有独特的非中心对称结构，表现出有前景的一维铁电性。1D AsSI 和 AsSeI 纳米线的自发极化值分别达到 11.31×10 和 6.92×10 C m，这种一维铁电性可以通过链内应变进行调控。我们的计算不仅拓宽了一维材料的种类，还揭示了它们在电子、光电和铁电器件中的巨大应用潜力。
