Role of doping and sheet size in tailoring optoelectronic properties of germanene: A TDDFT study

Abstract

Germanene is a novel 2D material with promising optoelectronic properties, tuning of which is to be explored. This work demonstrates that doping and increasing the sheet size can alter optical and electronic properties of germanene via perturbation of the band structure. This feature has also been observed in other nanostructures, notably, silicon nanostructures, and may be attributed to quantum confinement effects. Our main findings on H-terminated germanene are, (i) band gap can be reduced by 30%, (ii) exciton binding energy can be reduced by 60%, and (iii) absorption spectra can be tuned from UV to visible range. We employ time-dependent density functional theory to investigate the role of dopants, boron (B), phosphorus (P), carbon (C), silicon (Si), and zirconium (Zr). Width of the germanene sheet is varied from 0.78 nm to 2.78 nm. Frequency and energy calculations are carried out to analyze the infrared (IR) and ultra-violet (UV)-visible (VIS) spectra.