Unveiling the Strain‐Modulated Optoelectronic and Thermoelectric Properties of Silverene: A Comprehensive DFT Insight

ABSTRACT Two‐dimensional (2D) nanomaterials have attracted significant research interest owing to their remarkable optoelectronic (OE) and thermoelectric (TE) properties. Silverene, a newly predicted two‐dimensional (2D) monolayer (ML) of hexagonally close‐packed (HCP) silver (Ag) atoms, is investigated for its strain‐dependent properties and potential applications in flexible nanoelectronics. Using density functional theory (DFT), the OE and TE properties of pristine and biaxially strained silverene are systematically studied within a strain range of −10% to +10%. The results indicate that silverene retains its metallic character under both compressive and tensile strains, with Ag(d) orbitals predominantly contributing near the Fermi level (E f ). Strain induces pronounced shifts in orbital intensity and energy distribution, leading to significant modifications in the electronic structure. Optical properties, including absorption coefficient α(ω) and extinction coefficient k(ω), exhibit strong strain dependence, with maximum values observed at 10% compressive strain, while reflectivity R(ω) remains nearly unchanged. The refractive index n(ω) demonstrates regular variation, confirming effective optical tunability via strain engineering. TE analysis reveals that electrical conductivity and power factor increase significantly with compressive strain, achieving a maximum power factor of 6.13 × 10 12 Wm −1 K −2 s −1 and conductivity of 6.04 × 10 20 Ω −1 m −1 s −1 at −5% strain. In contrast, tensile strain reduces these parameters, whereas thermal conductivity decreases during tension but increases at moderate compression.