Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation

Pakornchote, Teerachote; Ektarawong, Annop; Alling, Björn; Pinsook, Udomsilp; Tancharakorn, Somchai; Busayaporn, Wutthikrai; Bovornratanaraks, Thiti

doi:10.1016/j.carbon.2019.01.088

Cited by 48 publications

(31 citation statements)

References 37 publications

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“…In the sp 3 2D carbons, the dangling bonds on their surfaces form energy bands across the Fermi level (E F ) closing the band gap, but the band gap is open if the dangling bonds are all passivated [11]. For example, the dangling bonds of NCCN and CNCN phases on the surfaces that are substituted by N atoms are replaced by lone pair electrons that open the band gap wildly.…”

Section: Electronic Property and Bondingmentioning

confidence: 99%

“…A 2D diamond that is derived from the bulk diamond thinned down in [111] direction or diamane is a promising material for adopting the property of its bulk counterpart, diamond, but its thickness is only 4 C atoms stacking [7][8][9][10]. In order to create the sp 3 carbon film, the layers of the sp 2 carbon films, e.g., bilayer graphene and few-layer graphene, must be closer, because its interlayer distance is much larger than a bond length of the sp 3 carbon film [11]. The sp 2 carbon film can be indented by a sharp indenter creating the sp 3 hybridization and showing that the indented multi-layer graphene is harder if its number of layers is fewer [10,12,13].…”

Section: Introductionmentioning

confidence: 99%

“…Even though the diamane can be created, its sp 3 hybridization cannot persist without an external auxiliary i.e., indentation, high-pressure [6,10]. The surfaces of diamane that are full of dangling bonds need to be passivated with atoms or molecules; otherwise, diamane will transform back to a sp 2 carbon film [11]. Several works have theoretically studied on the stability of diamane that is passivated by other atoms and molecules and also its band gap and thermal conductivity, depending on passivating molecules [15,16].…”

Section: Introductionmentioning

confidence: 99%

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Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Pakornchote

Ektarawong

Pinsook

et al. 2021

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One type of two-dimensional diamonds that are derived from [111] direction, so-called diamane, has been previously shown to be stabilized by N-substitution, where the passivation of dangling bonds is no longer needed. In the present work, we theoretically demonstrated that another type of two-dimensional diamonds derived from [110] direction exhibiting a washboard conformation can also be stabilized by N-substitution. Three structural models of washboard-like carbon nitrides with compositions of C6N2, C5N3, and C4N4 are studied together with the fully hydrogenated washboard-like diamane (C8H4). The result shows that the band gap of this type structure is only open the dangling bonds that are entirely diminished through N-substitution. By increasing the N content, the C11 and C22 are softer and the C33 is stiffer where their bulk modulus are in the same order, which is approximately 550 GPa. When comparing with the hydrogenated phase, the N-substituted phases have higher elastic constants and bulk modulus, suggesting that they are possibly harder than the fully hydrogenated diamane.

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Section: Electronic Property and Bondingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Pakornchote

Ektarawong

Pinsook

et al. 2021

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“…All calculations in the paper were carried out using the Dmol3 module of Material Studio (MS) [36,37]. The adsorption process was studied using first principles with the density functional theory (DFT) method [38].…”

Section: Theory and Simulationmentioning

confidence: 99%

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

et al. 2020

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In this study, the adsorption performances of graphene before and after modification to H2S and CH4 molecules were studied using first principles with the density functional theory (DFT) method. The most stable adsorption configuration, the adsorption energy, the density of states, and the charge transfer are discussed to research the adsorption properties of intrinsic graphene (IG), Ni-doped graphene (Ni–G), vacancy defect graphene (DG), and graphene oxide (G–OH) for H2S and CH4. The weak adsorption and charge transfer of IG achieved different degrees of promotion by doping the Ni atom, setting a single vacancy defect, and adding oxygen-containing functional groups. It can be found that a single vacancy defect significantly enhances the strength of interaction between graphene and adsorbed molecules. DG peculiarly shows excellent adsorption performance for H2S, which is of great significance for the study of a promising sensor for H2S gas.

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“…Density functional calculations between gas molecules and three graphene-based materials were carried out in Dmol3 module of Materials Studio (MS) [ 38 , 39 , 40 ]. To guarantee the reliability of calculation, the corresponding issues of exchange energy were solved by generalized gradient approximation (GGA) with the functional Perdew–Burke–Ernzerhof (PBE) [ 41 ]. In this paper, the further calculation was implemented with the double numerical plus polarization (DNP) to obtain more accurate results [ 42 ].…”

Section: Computation Methodsmentioning

confidence: 99%

The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

Liao

Peng

et al. 2021

Nanomaterials

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In order to find an excellent sensing material for dissolved gases in transformer oil, the adsorption structures of intrinsic graphene (IG), Ge-doped graphene (GeG), and Cr-doped graphene (CrG) to H2 and C2H2 gas molecules were built. It was found that the doping site right above C atom (T) was the most stable structure by studying three potential doping positions of the Ge and Cr atom on the graphene surface. Then, the structural parameters, density of states, and difference state density of these adsorption systems were calculated and analyzed based on the density functional calculations. The results show that the adsorption properties of GeG and CrG systems for H2 and C2H2 are obviously better than the IG system. Furthermore, by comparing the two doping systems, CrG system exhibits more outstanding adsorption performances to H2 and C2H2, especially for C2H2 gas. Finally, the highest adsorption energy (−1.436 eV) and the shortest adsorption distance (1.981 Å) indicate that Cr-doped graphene is promising in the field of C2H2 gas-sensing detection.

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Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation

Cited by 48 publications

References 37 publications

Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Modifying Electronic and Elastic Properties of 2-Dimensional [110] Diamond by Nitrogen Substitution

Performance of Intrinsic and Modified Graphene for the Adsorption of H2S and CH4: A DFT Study

The Adsorption of H2 and C2H2 on Ge-Doped and Cr-Doped Graphene Structures: A DFT Study

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