Structural, elastic, electronic and optical properties of a newly predicted layered-ternary Ti4SiN3: A First-principles study

TL;DR

This study uses first-principles calculations to explore the mechanical, electronic, and optical properties of a newly predicted layered-ternary Ti4SiN3, revealing its potential as a mechanically resilient and metallic compound with promising optical features.

Contribution

It introduces a new layered-ternary compound Ti4SiN3 and provides detailed first-principles analysis of its properties, comparing it with similar existing compounds.

Findings

Ti4SiN3 shows improved resistance to shape change and uniaxial tension.

Both { extalpha}- and { extbeta}-Ti4SiN3 exhibit metallic conductivity dominated by Ti 3d states.

The { extalpha}-phase has enhanced reflectivity compared to similar compounds.

Abstract

We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A = Si, Al; X = N, C). The results show that the hypothetical Ti4SiN3 shows an improved behavior of the resistance to shape change and uniaxial tensions and a slight elastic anisotropy. The electronic band structures for both {\alpha}- and {\beta}-Ti4SiN3 show metallic conductivity in which Ti 3d states dominate. The hybridization peak of Ti 3d and N 2s lies lower in energy than that of Ti 3d and Si 3p states which suggests that the Ti 3d - N 2s bond is stronger than the Ti 3d - Si 3p bond. Using band structure we discuss the origin of different features of optical properties. The {\alpha}-phase of predicted compound has improved behavior in reflectivity compared to those of similar types of compounds. Keywords: Ternary nitride; First-principles; Mechanical properties; Electronic band structure; Optical properties