Abstract
The study of energetics, structural, the electronic and optical properties of Ga and As atoms substituted for doped germanane monolayers were studied by first-principles calculations based on density functional theory. Both of the two doping are thermodynamically stable. According to the band structure and partial density of the states, gallium is p-type doping. Impurity bands below the conduction band lead the absorption spectrum moves in the infrared direction. Arsenic doping has impurity level passing through the Fermi level and is n-type doping. The analysis of optical properties confirms the value of bandgap and doping properties.
Highlights
Since the successful extraction of graphene by British scientists Andre Geim and Andre Geim using mechanical stripping in 2004, it has quickly led to the research and exploration of two-dimensional materials due to its excellent properties
The study of energetics, structural, the electronic and optical properties of Ga and As atoms substituted for doped germanane monolayers were studied by first-principles calculations based on density functional theory
We have studied thermodynamic stability, structural and electronic properties of gallium and arsenic defects in a germanane monolayer using a GGA hybrid density functional theory approach
Summary
Since the successful extraction of graphene by British scientists Andre Geim and Andre Geim using mechanical stripping in 2004, it has quickly led to the research and exploration of two-dimensional materials due to its excellent properties. Germanane is a hydride similar to graphane with alternating hydrogen on either side of the germanium atom. Doping the gallium and arsenic atoms into the precursor CaGe2 phase, in the process of using HCl, remains intact in the lattice after the topotactic deintercalation to form germanane [25] [26] [27] [28] [29]. We have studied thermodynamic stability, structural and electronic properties of gallium and arsenic defects in a germanane monolayer using a GGA (generalized gradient approximation) hybrid density functional theory approach. This study fine tunes the band gap of germanane through the foreign atom doping as well as via changing the charge state of the defect
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