Structural, Electronic, Optical, and potassium anodic electrochemical characteristics of 2-Dimensional Silicane: A density functional theory investigation

Abstract

Two-dimensional (2D) graphene-like materials have attracted tremendous interest due to their remarkable properties in nanoelectronics. To understand and characterize the various physical properties of silicane relevant to optoelectronic and battery applications, various characteristics of 2D silicane Si2H2 are investigated using the density-functional theory. The structure of 2D Si2H2 is disclosed to be stable, which corroborates its experimental feasibility based on the computational outcomes. With absorption coefficients of about 73.08 (104/cm) and 158.86 (104/cm) at 7.63 eV and 7.66 eV, respectively, it is pertinent to optoelectronic devices. 2D silicane is an exemplary K anodic material, owing to its lesser average open-circuit voltage (OCV) (0.23) and superior theoretical capacity (506 mAhg−1). Afterward, we procured the lowest activation barrier (40 meV) for K migration, which implies the swift charge/discharge mechanism for potassium ion batteries (PIBs). Consequently, the current study guides the pathway for energy storage materials in the near future for anodic applications. These concomitant findings reinforce the pertinence of silicane material in solar and K anodic utilizations.