A Comparison of Electronic, Dielectric, and Thermoelectric Properties of Monolayer of HfX2N4(X = Si, Ge) through First-Principles Calculations

TL;DR

This study uses first-principles calculations to analyze the electronic, dielectric, and thermoelectric properties of monolayer HfX2N4 (X=Si, Ge), revealing their high thermoelectric figure of merit and potential for optoelectronic applications.

Contribution

It provides a comprehensive first-principles analysis of HfSi2N4 and HfGe2N4 monolayers, highlighting their thermoelectric efficiency and optical properties for the first time.

Findings

HfSi2N4 and HfGe2N4 exhibit high ZT values at elevated temperatures.

Both materials have wide bandgaps suitable for visible spectrum applications.

They show promising thermoelectric performance and potential in photodetectors.

Abstract

The newly emerged two-dimensional (2D) materials family of MSi2N4, where M is a transition metal atom (i.e., Mo, W, etc.), has the potential to be named after the conventional and very popular transition metal di-chalcogenides (TMDC), which got their reputation for having bandgap tunability and high mobility. The HfSi2N4 and HfGe2N4 2D materials are members of the MSi2N4 family and possess very good figure of merit (ZT) and have high mobility, proving their suitability for thermoelectric applications. The HfSi2N4 and HfGe2N4 showed considerable ZT of 0.90 and 0.89, respectively, for p-type and 0.83 and 0.79 for n-type, at 900 K along with high mobility according to the solutions obtained after solving the Boltzmann Transport Equation (BTE). The HfGe2N4 also showed a ZT of 0.84 at 600 K and 0.68 at 300 K, which is also excellent for low-temperature operation. The bandgaps (BG) obtained for HfSi2N4 and HfGe2N4 according to the Heyd-Scuseria-Ernzerhof (HSE) approximation were 2.89 eV and 2.75 eV. The first absorption peak showed in the blue region of the visible spectrum; from this, their usefulness in visible range photodetectors can also be inferred.