Interplay of Magnetism, Band Gap Tuning, Optical, and Thermoelectric Responses in Fe-Doped YMnO$_3$: Insights from First-Principles Calculations

TL;DR

This study uses first-principles calculations to explore how Fe doping in YMnO$_3$ modifies its magnetic, electronic, optical, and thermoelectric properties, aiming to enhance its suitability for photovoltaic and thermoelectric applications.

Contribution

It provides detailed insights into the effects of Fe doping on YMnO$_3$'s properties, including band gap reduction and enhanced dielectric and thermoelectric responses, using advanced DFT methods.

Findings

Fe doping reduces the band gap from 1.88 eV to 1.19 eV.

Doping enhances dielectric response and optical absorption in visible and UV ranges.

Magnetization is induced, and spin frustration is reduced by Fe doping.

Abstract

The hexagonal multiferroic oxide YMnO$_3$ has demonstrated applications in various fields and is widely researched due to its interesting properties. Since Mn(3d)--O(2p) interactions predominate close to the Fermi level, doping in the B-site (Mn) with Fe provides a way to modulate the band gap and magnetic order of YMnO$_3$. The need for a lead-free ferroelectric material with a narrow band gap is crucial for absorbing a wide range of the solar spectrum. Density functional theory calculations were carried out using GGA and meta-GGA (for an accurate description of the band gap) exchange correlation functional for the Fe-doped YMnO$_3$ multiferroics. Various magnetic configurations were analyzed, finding collinear G-type AFM as the least energy state. The hexagonal lattice is retained after Fe doping with slight distortions and a change in lattice constants. Fe doping reduces spin frustration and induces magnetization, while reducing the band gap from 1.88 eV for pure to 1.19 eV for a 25 percent doping concentration. Additionally, Fe doping exhibits an enhanced dielectric response, characterized by an increase in the static dielectric constant and the presence of strong absorption peaks in the visible and UV energy ranges. Thermoelectric studies illustrate enhanced conductivity due to increased charge carriers induced by doping. In summary, first-principles predictions of structural, electronic, optical, and transport behavior in Fe-doped YMnO$_3$ provide a foundation for tailoring this oxide in photovoltaic, thermoelectric, and optoelectronic applications.