Functionalization of silicon surface by thiadiazole molecule: A DFT study

Kaderoğlu, Çağıl

doi:10.1016/j.susc.2018.04.009

Cited by 7 publications

(6 citation statements)

References 58 publications

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“…On the other hand, for all configurations, the saturated dimers became almost symmetric during the adsorption process. This situation was also confirmed by previous studies done with other five- and six-membered cyclic molecules. ,, Among all nondissociated structures, the adsorption energy of the bridge-(I) stannole/Si(001)-(2 × 2) surface is the lowest.…”

Section: Resultssupporting

confidence: 86%

“…This situation was also confirmed by previous studies done with other fiveand six-membered cyclic molecules. 38,63,64 Among all nondissociated structures, the adsorption energy of the bridge-(I) stannole/Si(001)-(2 × 2) surface is the lowest.…”

Section: Resultsmentioning

confidence: 99%

“…The atomic structure and charge density visuals were created by using VESTA program . The lattice parameter used to model this substrate was calculated as 5.46 Å, which is in the range of previous experimental and theoretical ,− results. The lengths and the tilt angles of the relaxed asymmetric dimers on the clean silicon surface were measured as 2.357 Å and 18.3°, respectively.…”

Section: Methodsmentioning

confidence: 99%

“…This study motivated us to perform some density functional theory (DFT) simulations for predicting the atomic and electronic properties of the new surface structure formed by silole adsorption on silicon. Because, reformation of inorganic surfaces by adsorption of interesting molecules is a widely used method to create new materials whose electronic and optical characteristics can be tuned for different applications. − In addition, the main reason why silicon is chosen as the substrate is its widespread use in nanoelectronic studies because of its electronic properties and suitable surface structure for the formation of atomic-scale hybrid surfaces. − …”

Section: Introductionmentioning

confidence: 99%

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DFT Characterization of Metallole-Decorated Silicon (001) Surface

Kaderoğlu

Ellialtıoğlu

2019

J. Phys. Chem. C

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Multifunctional molecules have been important for being building blocks of interesting molecular systems. A combination of these multifunctional molecules with conventional semiconductor surfaces has been utilized in designing new materials for different electronic and optical applications. Metalloles, as a group of multifunctional molecules, have unique electronic and photophysical properties. In this study, density functional theory calculations were performed to examine the structural and electronic properties of metallole (MC4H6; M = Si, Ge, and Sn)-decorated Si(001)-(2 × 2) surfaces. After determining the structural parameters of single isolated metallole molecules, eight different adsorption configurations on the silicon surface were proposed to find out the most stable binding model for each. The self-dissociation of H atoms in the stannole [4 + 2]-(II) model during these calculations led to three different dissociation models (including M–H and C–H dissociation) to be considered for all M atoms. As a result of total and adsorption energy calculations, the bridge-(I) model was found to be the most stable configuration for nondissociated molecules, whereas M–H dissociation was the most stable for dissociated configurations. The reaction paths of structural transitions between the proposed models were also plotted to compare the energy barriers. The highest barrier was seen for the [2 + 2]-(I) to bridge-(II) transition. Dimerization of these metallole molecules was also studied. The exo model dimer adsorption on the Si(001)-(2 × 2) surface was found to be the most stable one. According to the electronic structure calculations, the energy band gap of the clean (2 × 2) silicon surface widens from ∼0.05 to ∼0.9 eV (direct) and ∼0.6 eV (indirect) upon the adsorption of metallole monomers and dimers, respectively.

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Section: Resultssupporting

confidence: 86%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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DFT Characterization of Metallole-Decorated Silicon (001) Surface

Kaderoğlu

Ellialtıoğlu

2019

J. Phys. Chem. C

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“…Si is practically important and has various reactivities with organic molecules to form covalent bonds. − Such covalent interactions result in substantial modification of the geometrical and electronic characteristics of the reactants. Various surface reactions are involved during organic reactions such as nucleophilic or electrophilic reactions, which may involve ring opening and bond breaking.…”

Section: Introductionmentioning

confidence: 99%

Role of Electronic Structures and Dispersion Interactions in Adsorption Selectivity of Pyrimidine Molecules with a Si(5 5 12) Surface

Kim¹,

Jeong²,

Lee³

et al. 2019

J. Phys. Chem. C

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We show that the resonance energy and dispersion interactions (DIs) are critical factors in determining the selectivity and configuration in the reaction of pyrimidine molecules with a silicon surface. The atomic structures of the pyrimidine molecules after they reacted with a Si(5 5 12)−2 × 1 surface were studied. Binding configurations of the pyrimidines were distinct from those of other molecules with N lone-pair electrons and aromaticity. The pyrimidine molecules were adsorbed to produce two σ bonds to silicon with N 2 and C 5 on the adatom row (Adr) and honeycomb chain (Hnc) sites and with C 1 and C 4 on the dimer row (Dmr) and the tetramer row (Ttr) sites. The reactions occurred via a [4 + 2]-type cycloaddition to produce planar-type configurations with loss of aromaticity. That is, the atoms of the aromatic ring of pyrimidine form chemical bonds with silicon atoms, which is in contrast to the adsorption behaviors reported for other N-containing aromatic molecules. When pyrimidine is adsorbed, its molecular orbitals are distorted because the N−Si bond axis does not coincide with the molecular orbital symmetric axis. Therefore, the vertical geometry is relatively unstable. DIs contribute a range of 0.4−0.6 eV for all stable adsorption structures and are essential for producing planar-type configurations on the Dmr and Ttr sites. In the absence of DIs, the vertical structure is stable; however, when DIs are included, the planar-type configuration becomes more stable. Moreover, even though the aromaticity is stabilized in the vertical structure, the greater adsorption energy for the flat structure of pyrimidine is mainly attributed to the lower energy cost involved in breaking the aromaticity.

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Enhanced electrochemical performance of silicon anode materials with titanium hydride treatment

Huang

Wang

et al. 2023

Journal of Electroanalytical Chemistry

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Functionalization of silicon surface by thiadiazole molecule: A DFT study

Cited by 7 publications

References 58 publications

DFT Characterization of Metallole-Decorated Silicon (001) Surface

DFT Characterization of Metallole-Decorated Silicon (001) Surface

Role of Electronic Structures and Dispersion Interactions in Adsorption Selectivity of Pyrimidine Molecules with a Si(5 5 12) Surface

Enhanced electrochemical performance of silicon anode materials with titanium hydride treatment

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