First-Principle Studies on the Ga and As Doping of Germanane Monolayer

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.

Effects of gallium and arsenic substitution on the electronic and magnetic properties of monolayer SnS

“…Thus, adding impurities to monolayer SnS can be significantly tuned its electronic properties (decreasing the band gap). Similar trend has also been observed in Ga-doped MoS 2 [44] and Ga-/As-@Germanane monolayer [45]. Note that the dopants Ga/As atoms are Table 1.…”

Germanium‐based monoelemental and binary two‐dimensional materials: Theoretical and experimental investigations and promising applications

“…38,[138][139][140] The successful preparation of germanene, GeH, and organic functionalized germanane (GeR) has provided researchers with the opportunity to understand and further study germanene using a combination of experimental data and theoretical calculations. For example, the bandgap of germanene can be tuned by electric field and biaxial strain application, 56,57 foreign element doping, 45,47 atom or molecule adsorption, [48][49][50][51][52][53][54][55] and modification via other functional groups X (X = F, Br, I, OH). [39][40][41][42][43][44] The existence of vacancies in germanene affects its band structure as well as optical and magnetic properties.…”

“…[33][34][35][36] Compared to silicene, the effective mass of electrons in germanene is smaller, and consequently, the theoretical electron mobility of germanene is higher than that of silicene. 37,38 Moreover, because of the larger buckling amplitude of the germanene structure, its bandgap can be easily controlled over a wide range through functionalization or doping, [39][40][41][42][43][44][45][46][47] surface adsorption, [48][49][50][51][52][53][54][55] and an external electric field. 56,57 Therefore, germanene has more application advantages over silicene.…”