Structural, Elastic, Electronic and Optical Properties of $Be_2X(X=C, Si, Ge, Sn)$: First Principle Study

TL;DR

This study uses first-principles DFT calculations to analyze the structural, elastic, electronic, and optical properties of Be2X compounds, including hypothetical ones, revealing their stability and potential radiation resistance.

Contribution

It provides a comprehensive ab initio analysis of Be2X compounds, including bandgap calculations with hybrid functionals and stability assessment of hypothetical materials.

Findings

Be2X compounds are mechanically stable based on elastic constants.

Negative real part of dielectric function suggests radiation resistance.

Formation energies indicate potential stability of hypothetical compounds.

Abstract

We computed structural, elastic, electronic and optical properties of Be2X(X = C; Si; Ge; Sn) family of antiuorite with ab initio DFT calculations using the generalized gradient approximation (GGA). The different parameters such as geometry optimization, band structure, density of states, elastic constants, dielectric functions have been studied. We also calculated bandgap using PBE0 and HSE hybrid functionals to compare experimental bandgap of Be2C. Although three of the compounds are hypothetical in nature, their formation energy found to be negative. The calculated values of elastic constants indicates antiuorite Be2X are mechanically stable. The graph of real part of epsilon shows negative value giving promising resultfor blanket behaviour of Be2X from radiation damage.