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

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

doi:10.1021/acs.nanolett.7b01704

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

Journal Article · Tue Jun 06 00:00:00 EDT 2017 · Nano Letters

DOI:https://doi.org/10.1021/acs.nanolett.7b01704· OSTI ID:1374357

^[1]; Zhuo, Zhiwen ^[2];

^[3];

^[1]

Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Science and Technology of China, Anhui (China)
Queensland Univ. of Technology, Brisbane (Australia)

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. Furthermore, 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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC52-06NA25396

OSTI ID:: 1374357

Report Number(s):: LA-UR-17-23312

Journal Information:: Nano Letters, Vol. 17, Issue 7; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 85 works

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36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Title: Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis

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