Exploring Hafnium-induced transformations in SnSe allotropes: Insights into structural, electronic, optical, and mechanical modifications for enhanced optoelectronic utilization

Abstract

In this comprehensive DFT study, we delve into the transformative influence of Hafnium (Hf) doping on the intrinsic properties of α − SnSe, β − SnSe, γ − SnSe, δ − SnSe, and ε − SnSe allotropes. By employing advanced analytical techniques, we elucidate the nuanced structural and electronic modifications, unveiling a potent potential for electronic application optimization. After doping, there's a consistent decrease in work function in all studied variations, suggesting a heightened electron release propensity. This discovery could have meaningful impacts, not only on the fields of electronics but also profoundly on the optoelectronic domain. The spotlight, however, shines intensely on the optical properties. Key parameters—including the dielectric function, absorption coefficient, refractive index, and reflectivity—undergo discernible shifts, especially in the δ-SnSe allotrope, emphasizing a broadened applicability spectrum. This optical versatility paves the way for SnSe's potential in solar cells, LEDs, photodetectors, optical modulators, and beyond. On the mechanical front, elasticity evaluations unearthed patterns of enhanced resilience, with Hf doping imparting increased in-plane stiffness, occasionally at the expense of ductility. In conclusion, our findings champion Hf-doped SnSe structures as promising contenders for groundbreaking optoelectronic devices, setting a foundation for future material innovation and application in contemporary technology.