Structural, Elastic, Electronic, and Optical Properties of Layered TiNX (X = F, Cl, Br, I) Compounds: a Density Functional Theory Study

TL;DR

This study uses density functional theory to analyze the structural, elastic, electronic, and optical properties of layered TiNX compounds, revealing their potential for optoelectronic applications and their anisotropic elastic behavior.

Contribution

First comprehensive DFT analysis of structural, elastic, electronic, and optical properties of TiNX compounds, including optical spectra and elastic anisotropy.

Findings

All compounds are strong in mid-ultraviolet absorption.

High elastic anisotropy observed in the compounds.

Lattice is highly compressible along the c-direction.

Abstract

Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions. Pristine TiNX are semiconductors with varying energy gaps and possess attractive properties for potential applications in the fields of optoelectronics, photovoltaics, and thermoelectrics. Alkali metal intercalated TiNCl becomes superconducting at reasonably high temperature in the {\alpha}-phase. We have revisited the electronic band structure of these compounds using density functional theory (DFT) based first-principles calculations. The atomic species and orbital resolved partial electronic energy density of states are calculated together with the total density of states (TDOS). The structural and elastic properties have been investigated in details for these layered compounds for the first time. The elastic anisotropy has been explored. The optical properties, including energy dependent real and imaginary parts of the dielectric constant, optical conductivity, reflectivity, and loss function of TiNX are studied for the first time. The Debye temperatures of these compounds have been calculated and the related thermal and phonon parameters are discussed. The calculated physical parameters are compared with existing theoretical and experimental results and show fair agreement, where available. All these compounds are found to reflect electromagnetic radiation strongly in the mid ultraviolet region. The elastic properties show high degree of anisotropy. The lattice is highly compressible along the crystallographic c-direction. The effect of halogen atoms on various structural, elastic, electronic, and thermal properties in TiNX are also discussed in detail.