Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis

Liujiang Zhou, Zhiwen Zhuo, Liangzhi Kou, Aijun Du, Sergei Tretiak

Research output: Contribution to journalArticlepeer-review

82 Citations (Scopus)


Recently, two-dimensional (2D) transition-metal nitrides have triggered an enormous interest for their tunable mechanical, optoelectronic, and magnetic properties, significantly enriching the family of 2D materials. Here, by using a broad range of first-principles calculations, we report a systematic study of 2D rectangular materials of titanium mononitride (TiN), exhibiting high energetic and thermal stability due to in-plane d-p orbital hybridization and synergetic out-of-plane electronic delocalization. The rectangular TiN monolayer also possesses enhanced auxeticity and ferroelasticity with an alternating order of Possion's Ratios, stemming from the competitive interactions of intra- and inter- Ti - N chains. Such TiN nanosystem is a n-type metallic conductor with specific tunable pseudogaps. Halogenation of TiN monolayer downshifts the Fermi level, achieving the optical energy gap up to 1.85 eV for TiNCl(Br) sheet. Overall, observed electronic features suggest that the two materials are potential photocatalysts for water splitting application. These results extend emerging phenomena in a rich family 2D transition-metal-based materials and hint for a new platform for the next-generation functional nanomaterials.

Original languageEnglish
Pages (from-to)4466-4472
Number of pages7
JournalNano Letters
Issue number7
Publication statusPublished - 12 Jul 2017
Externally publishedYes


  • ferroelasticity
  • first-principles calculations
  • negative Possion's ratios
  • photocatalysis
  • titanium nitride
  • Two-dimensional materials


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