Spin polarized density functional theory within the GGA-PBE and HSE06 approach for the exchange correlation term has been used to investigate the stability and electronic properties of nitrogen and boron impurities in single layers of silicane and germanane. We have observed that these impurities have lower formation energies in silicane and germanane when compared to their counterparts in graphane. We have also noticed that the adsorption of H atoms in the vicinity of defects stabilizes the system. In addition, we have shown that the electronic properties of silicane and germanane can be tuned when N and B are incorporated in the Si and Ge network. N-doping and B-doping give rise to n-type and p-type semiconductor properties. However, the adsorption of H atoms quenches the doping effects.
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http://dx.doi.org/10.1039/c5cp03489b | DOI Listing |
Small Methods
October 2024
Department of Materials, Henry Royce Institute, National Graphene Institute, University of Manchester, Ox-ford Road, Manchester, M139PL, UK.
Adv Sci (Weinh)
June 2024
Department of Inorganic Chemistry, University of Chemistry and Technology Prague, Technická 5, Prague 6, 16628, Czech Republic.
The adjustable structures and remarkable physicochemical properties of 2D monoelemental materials, such as silicene and germanene, have attracted significant attention in recent years. They can be transformed into silicane (SiH) and germanane (GeH) through covalent functionalization via hydrogen atom termination. However, synthesizing these materials with a scalable and low-cost fabrication process to achieve high-quality 2D SiH and GeH poses challenges.
View Article and Find Full Text PDFACS Appl Mater Interfaces
May 2023
Department of Inorganic Chemistry, University of Chemistry and Technology Prague, Technická 5, 166 28 Prague 6, Czech Republic.
2D monoelemental materials, particularly germanene and silicene (the single layer of germanium and silicon), which are the base materials for modern electronic devices demonstrated tremendous attraction for their 2D layer structure along with the tuneable electronics and optical band gap. The major shortcoming of synthesized thermodynamically very unstable layered germanene and silicene with their inclination toward oxidation was overcome by topochemical deintercalation of a Zintl phase (CaGe, CaGeSi, and CaGeSi) in a protic environment. The exfoliated Ge-H, GeSiH, and GeSiH were successfully synthesized and employed as the active layer for photoelectrochemical photodetectors, which showed broad response (420-940 nm), unprecedented responsivity, and detectivity on the order of 168 μA W and 3.
View Article and Find Full Text PDFJ Phys Condens Matter
March 2023
Laboratoire de Physique Théorique, Faculté des sciences exactes, Université de Bejaia, 06000 Bejaia, Algérie.
Using density functional theory in conjunction with many-body perturbation theory, we theoretically investigated the electronic structures of monolayers germanane and silicane in an applied out-of-plane uniform electric field. Our results show that although the band structures of both monolayers are affected by the electric field, the band gap width cannot be reduced to zero even for high field-strengths. Moreover, excitons are shown to be robust under electric fields, so that Stark shifts for the fundamental exciton peak is only of the order of a few meV for fields of 1 V Å.
View Article and Find Full Text PDFJ Phys Condens Matter
July 2021
Department of Physics/QTC/Hi-GEM, National Cheng Kung University, Tainan, Taiwan.
We study optical absorption spectra of Xene and Xane (X = silic, german, stan). The results show that the optical absorption spectra of Xenes are dominated by a sharp peak near the origin due to direct interband transitions near thepoint of the Brillouin zone. Meanwhile, the optical absorption spectra of Xanes are characterized by an excitonic peak.
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