Electronic and magnetic properties in nitrogen-doped 2D titanium carbides (MXenes): Insight from first-principles calculations. (December 2021)

• Record Type: Journal Article
• Authors: Liao, Susu; Qin, Wenjing; Sun, Baozhen; Wu, Musheng; Xu, Bo
• Is Part Of: Solid state communications. Volume 340(2021)
• Publication Date: 2021-12
• Subjects: First-principles calculations -- MXene -- N doping -- Electronic and magnetic properties; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2021.114549
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: First-principles computations were performed to investigate the electronic and magnetic properties of pristine and nitrogen (N)-doped Ti2 C and Ti3 C2 MXenes. The effects of the concentrations and the distributions of nitrogen were considered. Our results show that N doping can enhance the conductivity of Ti2 C and Ti3 C2 MXenes, which both present metallic character under different N concentration. The metallicity of N-doped Ti2 C and Ti3 C2 MXenes indicates potential in metal-ion batteries. Also, N doping leads to an antiferromagnetic (AFM)-ferromagnetic (FM) transition for Ti3 C2 . The critical concentration from AFM to FM configurations is between 25% and 50%. Importantly, the magnetic state of the N-doped Ti3 C2 monolayers is related with the N distribution. However, Ti2 C systems maintain an AFM state regardless of N concentrations or N distributions. Thus, based on the basic understanding of the N-doped Ti2 C and Ti3 C2 monolayer, we believe that our findings would provide theoretical support for the multifaceted application of the C-based MXenes. Highlights: Pristine Ti2 C and Ti3 C2 present semiconducting character, while doped Ti2 C and Ti3 C2 present metallic character. The magnetic property of N-doped Ti2 C is independent of the concentrations and the distributions of nitrogen. The magnetic property of N-doped Ti3 C2 is dependent on the concentrations and the distributions of nitrogen.