| Full text | |
| Author(s): |
Denis, Pablo A.
;
Laranjeira, Jose A. S.
;
Sambrano, Julio R.
Total Authors: 3
|
| Document type: | Journal article |
| Source: | ChemPhysChem; v. 25, n. 12, p. 14-pg., 2024-04-18. |
| Abstract | |
Herein, using density functional calculations, we studied the substitutional doping in germanene with B, C, N, O, Al, Si, P, S, Ga, As, and Se. Nitrogen is the element that can be more easily incorporated into the germanene lattice, followed by silicon, carbon, and boron. Almost all dopants were efficient in opening a band-gap. Yet, caution should be taken because this opening strongly depends on the dopant concentration. Carbon and sulfur were the most effective elements for band-gap opening. C-doping generates the lowest effective masses (me*/m0=mh*/m0=0.09). The equal me and mh values indicate an intrinsic semiconductor behavior, a characteristic shared by the chalcogenides-doped systems. Additionally, we performed a detailed analysis of the preferred disposition of dopants in the germanene lattice. In contrast with the results obtained for graphene, when multiple atoms are introduced in the germanene framework, they do not prefer to be agglomerated, adopting a random disposition, except in the case of sulfur and nitrogen, which favored specific dopant arrangement. Two sulfur dopants showed a notorious preference for replacing a Ge-Ge bond but without forming an S-S linkage, thus adopting a thiophene-like structure that may impart germanene exciting properties, as observed for S and N codoped graphene. Germanene doped with main group elements exhibits outstanding electronic properties suitable for developing germanene based electronics. Carbon, sulfur and selenium are the best choices to open a sizable band gap. In particular carbon doping generates the lowest effective masses for carriers and holes. image (AU) | |
| FAPESP's process: | 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination |
| Grantee: | Julio Ricardo Sambrano |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 22/16509-9 - Computational simulations of heterostructures based on transition metal dichalcogenides, MXenes and new carbon allotropes |
| Grantee: | José Artigas dos Santos Laranjeira |
| Support Opportunities: | Scholarships in Brazil - Doctorate |