Two-dimensional nitrogen-rich transition metal compounds: The case of TiN2

Burak Ozdemir, Veronica Barone

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


In search of novel two-dimensional materials, here we present a density functional theory study of TiN2 as a representative of layered transition metal nitrides isotypic to MoS2. Owing to the difficulty of synthesizing binary nitrogen-rich transition metal compounds at ambient temperature and pressure conditions, we first study the properties of ternary compounds of the form MTiN2 where M is an early alkali metal (Li, Na, and K). We show that the binary TiN2 can be obtained by chemical or electrochemical deintercalation of M in MTiN2 only for Na and K. In the case of Li, and at low Li content, the interlayer separation of intercalated as well as empty galleries decreases significantly thus inhibiting Li migration. We find that this problem, that would pose serious challenges for full alkali metal deintercalation, is not present in Na and K intercalated TiN2. Additionally, we studied the electronic properties of bulk, bilayer, and monolayer TiN2. We found that TiN2 is a direct band gap semiconductor in both the monolayer and bulk limits, with no significant influence of interlayer interaction on the electronic structure. Furthermore, we show that the interlayer binding energy in TiN2 is smaller than in other layered materials such as MoS2 and MoSe2, indicating that layered TiN2 can be easily exfoliated into two-dimensional sheets.

Original languageEnglish
Pages (from-to)29-34
Number of pages6
JournalJournal of Electron Spectroscopy and Related Phenomena
StatePublished - Aug 2017


  • 2D materials
  • Density functional theory
  • First-principles
  • Intercalation
  • Layered
  • Transition metal nitride
  • Van der Waals


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