Structural stability and electron density analysis of doped germanene: a first-principles study

Exploring the Potential of Hierarchical Zeolite-Templated Carbon Materials for High-Performance Li–O2 Batteries: Insights from Molecular Simulations

“…Cohesive energy is defined as the energy required to disassemble a structure into neutral free atoms at an infinite separation. It can be represented mathematically as E coh = true false( E tot − n × E C − m × E H false) false( n + m false) where, E coh , E tot , E C , and E H are the cohesive, total system, individual carbon (in the diamond crystal), and hydrogen atom (in the hydrogen molecule) energies, respectively. n and m are the number of carbon and hydrogen atoms in the structures, respectively.…”

“…Cohesive energy is defined as the energy required to disassemble a structure into neutral free atoms at an infinite separation. It can be represented mathematically as 51…”

Theoretical Characterization of Germanene Doped with Main Group Elements

“…Finally, the main group dopants like Al, Ga, In, As, and Sb have also been proposed as valuable dopants for germanene. [33][34][35] Shiraz et al [33] concluded that Al, Ga, and In induce a p-type semiconductor character, while P, As, and Sb are n-type. Nevertheless, the intrinsic behavior of germanene remains unchanged when Si and Sn are introduced are introduced in the germanene framework.…”

“…However, if the dopant concentration is increased to 18.75 %, the Ge monolayer has metallic properties with a magnetic moment of 0.39 μB. Finally, the main group dopants like Al, Ga, In, As, and Sb have also been proposed as valuable dopants for germanene [33–35] . Shiraz et al [33] .…”

“…Finally, the main group dopants like Al, Ga, In, As, and Sb have also been proposed as valuable dopants for germanene [33–35] . Shiraz et al [33] . concluded that Al, Ga, and In induce a p‐type semiconductor character, while P, As, and Sb are n‐type.…”