Tuning electronic and optical properties of bismuth monolayers by molecular adsorption

Rosa, A. L.; Lima, Erika Nascimento; Silva, Mauricio Chagas da; Pontes, Renato B.; Schmidt, T. M.; Frauenheim, Thomas

doi:10.1016/j.susc.2021.121849

Cited by 3 publications

(4 citation statements)

References 33 publications

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“…As a matter of comparison, in bismuthene, a band gap of 0.8 eV is observed in bulk bismuthene . The DFT-GGA calculated value is 0.45 eV, whereas the computed value of the band gap with GW is around 1.0 eV . Therefore, we can conclude that GW provides a more realistic value for the CBM-VBM energy difference.…”

Section: Resultsmentioning

confidence: 77%

“…This is similar to what has been reported in H and CH 3 adsorbed on bismuthene using GGA calculations. 3,4,21 One can see that most p x and p y orbitals belonging to bismuth contribute to states close to the Fermi level. The CBM contains both p x and p y characters of the bismuth and the ligand.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…1 The DFT-GGA calculated value is 0.45 eV, whereas the computed value of the band gap with GW is around 1.0 eV. 21 Therefore, we can conclude that GW provides a more realistic value for the CBM-VBM energy difference. Nevertheless, further experimental results are needed to validate our results.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers

et al. 2020

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We have performed first-principles calculations of electronic and dielectric properties of singlelayer bismuth (bismuthene) adsorbed with -COOH. We show that the Bi-COOH hybrid structure is a two-dimensional topological insulator with protected edge Dirac states. The adsorption process of -COOH induces a planar configuration to the initially pristine buckled bismuthene. We claim that the stability of these planar structure mainly stem from strain induced by the adsorption of the -COOH organic group, but it is also related to ligand-ligand interactions. Using charge density analysis we show that the role of this organic group is not only to stabilize the layer but also to functionalize it, which is very important for future applications such as sensing, biomolecules immobilization, as well in electronic spintronic and even optical devices, due to its large band gap.Finally we demonstrate that many body corrections are crucial to obtain a better description of the electronic and dielectric properties of these systems.

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Section: Resultsmentioning

confidence: 77%

Section: ■ Results and Discussionmentioning

confidence: 99%

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Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers

et al. 2020

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“…Hybrid stanene structures have a similar behavior to hybrid germanene where a small buckling is also reported. [38][39][40][41] This is rather different from what has been found for similar organic ligands on group-V nanostructures which become planar upon adsorption. [36,42] As a consequence, both the intralayer lattice parameter a and SnÀSn distance are slightly dependent on the ligand type.…”

Section: Structural Propertiesmentioning

confidence: 83%

Chemical Functionalization of Ultrathin Tin Layers

Oliveira

Rosa

Frauenheim

2021

Physica Status Solidi (b)

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The electronic and dielectric properties of functionalized tin monolayers (stanene) using density‐functional theory and GW approximation are investigated. Charge density analysis of organic ligands adsorbed on stanene shows that these groups are able to induce a bandgap with parabolic bands in the originally metallic stanene. Furthermore, GW calculations demonstrate that the dielectric properties of functionalized stanene show adsorption in the visible region which can render stanene suitable for optoelectronic applications.

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First-principles study on adsorption of oxygen on H-terminated armchair silicene nanoribbon

Guo

Tan

et al. 2023

Mod. Phys. Lett. B

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This work systematically studies the electronic and optical properties of H-terminated armchair silicene nanoribbon (HASiNR) for oxygen (O2) adsorption using first-principles calculations. The results show that the most stable site for O2 adsorption is the edge of the ribbon, which possesses relatively low adsorption energy of [Formula: see text]2.46[Formula: see text]eV, indicating good stability. Particularly, the adsorption energy decreases gradually with the increase of the oxygen concentration. It was also found that the direct bandgap of HASiNR can be effectively tuned by changing the adsorption concentration of O2 gas. Additionally, the analysis of the density of states shows that the adsorption of O2 on HASiNR is chemisorption due to the apparent charge transfer from the ribbon to O2 gas. Besides, the work function, absorption coefficient and refractive index of the HASiNR are sensitive to O2 gas adsorption. Therefore, our studies prove that oxygen gas adsorption allows the HASiNR to modulate its electronic and optical properties.

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Tuning electronic and optical properties of bismuth monolayers by molecular adsorption

Cited by 3 publications

References 33 publications

Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers

Electronic Properties and Charge Transfer of Topologically Protected States in Hybrid Bismuthene Layers

Chemical Functionalization of Ultrathin Tin Layers

First-principles study on adsorption of oxygen on H-terminated armchair silicene nanoribbon

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