Covalent functionalization of germanene employing computational simulations

Area of Science:

• Materials Science
• Computational Chemistry
• Surface Science

Background:

• Germanene, a two-dimensional allotrope of germanium, is a novel material with potential applications in electronics and optoelectronics.
• Understanding its chemical reactivity is crucial for designing functionalized germanene-based devices.

Purpose of the Study:

• To investigate the chemical reactivity of the germanene monolayer using computational simulations.
• To explore the potential for functionalization of germanene with various chemical groups.
• To analyze the impact of functionalization on the electronic properties of germanene.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• M06-L and HSE functionals were utilized to study reaction energies.
• Nineteen different functional groups were considered for reaction simulations.

Main Results:

• Germanene exhibits exceptional reactivity, with an average reaction energy of -60.4 kcal mol⁻¹.
• Oxygen and fluorine were found to be the most reactive functional groups.
• Functionalization with organic groups like azomethine ylides, benzynes, and carbenes is feasible.
• Germanene is significantly more reactive than graphene and hexagonal boron nitride.
• The band gap of germanene can be tuned from 0.1 to 2 eV through functionalization.

Conclusions:

• Germanene possesses rich chemistry and can be easily functionalized.
• Functionalization offers a pathway to tailor the electronic and optical properties of germanene.
• The tunable band gap and carrier recombination properties make functionalized germanene promising for optical applications.