Computational prediction of a novel 1D InSeI nanochain with high stability and promising wide-bandgap properties

Shujuan Jiang, Huabing Yin, Guang Ping Zheng, Bing Wang, Shan Guan, Bing Jian Yao

Research output: Journal article publicationJournal articleAcademic researchpeer-review

17 Citations (Scopus)


Low-dimensional materials have aroused widespread interest for their novel and fascinating properties. Based on first-principles calculations, we predict the one-dimensional (1D) InSeI nanochains with van der Waals (vdW) interchain interactions, which could be exfoliated mechanically and kept at steady states at room temperature. Compared with bulk InSeI, the single nanochain InSeI has a larger direct bandgap of 3.15 eV. Its calculated carrier mobility is as high as 54.17 and 27.49 cm2 V-1 s-1 for holes and electrons, respectively, comparable with those of other 1D materials. In addition, a direct-to-indirect bandgap transition is implemented under a small applied strain (∼6%). More importantly, the nanochains are found to be promising candidates for optoelectronic devices since they possess a high absorption coefficient of ∼105 cm-1 in the ultraviolet region. The results thus pave a novel avenue for the applications of InSeI nanochains with excellent thermal stability in nanoelectronic and optoelectronic devices.

Original languageEnglish
Pages (from-to)27441-27449
Number of pages9
JournalPhysical Chemistry Chemical Physics
Issue number46
Publication statusPublished - 14 Dec 2020

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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