Band-gap tuning of graphene by Be doping and Be, B co-doping: a DFT study

Ullah, Saif; Hussain, Akhtar; Syed, WaqarAdil; Saqlain, Muhammad Adnan; Ahmad, Irshad; Leenaerts, Ortwin; Karim, Altaf

doi:10.1039/c5ra08061d

Cited by 76 publications

(72 citation statements)

References 58 publications

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“…2a. These values are in excellent agreement with some reported theoretical 33 and experimental 55 results. The calculated band structure of the optimized pristine structure of graphene is presented in Fig.…”

Section: Resultssupporting

confidence: 82%

“…They found that below 0.5% impurity concentration, S-doped graphene has a band gap in the range of 0.1-0.2 eV while P-doped graphene has a higher gap between 0.3 -0.4 eV. Recently, Ullah et al 33 investigated structural and electronic properties of Be and Be/B dual doped graphene via density functional theory calculations, and remarked that with a rectangular doping configuration a maximum band gap of 1.44 eV can be obtained for Bedoped graphene at 12.5 % impurity concentration. Moreover a maximum band gap of 0.99 eV can be attained for Be-B co-doped graphene at the same concentration.…”

Section: Introductionmentioning

confidence: 99%

“…The sizes of the bond lengths of Be-C and C-C reported are in excellent agreement with previous studies. 33,54 Besides, the cohesive energy which gives a measure of the respective stabilities of Be-S co-doped graphene systems was calculated and found to be equal to 7.32 eV per atom for this system with OD isomer. This value is less than 9.19 eV per atom that we calculated for 4X4 pristine graphene.…”

Section: Od Isomer Of Besgmentioning

confidence: 99%

“…Moreover, Be-S co-doping of graphene is expected to make a better semi-conducting material than either Be-doped or S-doped graphene. This is because doping of graphene with sulphur could lead to a material with metallic behaviour, 15 while doping with beryllium could form a material with Fermi-level lying within the valence band, 33 which to us might form a material with lower carrier mobility than Be-S co-doped graphene which has higher Fermi-level but lies within the energy-gap. In view of this, using first principle calculations within the frame work of density functional theory (DFT) we investigated structural properties and electronic structures of Be-S co-doped graphene.…”

Section: Introductionmentioning

confidence: 99%

“…The design of such superstructures with uniform widths and edges below 10 nm is still quite tedious to attain with top-down techniques such as etching and lithography. 33 Although homogenous structures can be achieved easily with bottom-up approaches, 34 pulling off patterned ribbons still remains a contending procedure.…”

Section: Introductionmentioning

confidence: 99%

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Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

et al. 2016

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First principles density functional theory (DFT) calculations have been performed to explore the stability, structural and electronic properties of Be and S codoped graphene sheets. The band-gap of graphene has been tuned by co-doping with beryllium and sulphur at different sites. The results show that by codoping graphene with Be and S, the band-gap increases from zero up to 0.58 eV depending on the doping sites. The cohesive and the formation energies of the systems were also determined. All the isomers formed by exploring different doping sites differ notably in stability, bond length and band-gap. Nevertheless, the planar structure of all the systems investigated was preserved even after geometry optimisation. Majority of the isomers that correspond to co-doping at non-equivalent sites favour higher band-gap opening, but lesser stability, than the other set of isomers with equivalent doping sites. Bader charge analysis was adopted to account for charges distribution in the systems. As a result of the difference in electronegativity among carbon atoms and the impurities, it was observed that electrons accumulation occurred more on the carbon atoms in the proximity of Be and S than at any other position in the graphitic systems investigated.

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Section: Resultssupporting

confidence: 82%

Section: Introductionmentioning

confidence: 99%

Section: Od Isomer Of Besgmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

et al. 2016

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Triple‐Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur

2017

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The structure, stability, electronic properties and chemical reactivity of X/B/N triple-doped graphene (TDG) systems (X=Al, Si, P, S) are investigated by means of periodic density functional calculations. In the studied TDGs the dopant atoms prefer to be bonded to one another instead of separated. In general, the XNB pattern is preferred, with the exception of sulfur, which favors the SBN motif. The introduction of a third dopant results in a negligible decrease of the cohesive energies with respect to the dual-doped graphene (DDG) counterparts. Thus, it is expect that these systems can be prepared soon. For SiNB TDG, the introduction of the B dopant reduces the gap opening at the K point and restores the Dirac cones that are destroyed in SiN DDG. On the contrary, for PNB TDG, the bandgap is increased with respect to PN DDG, probably because the introduction of B weakens the PN bonding, and thus the electronic structure is rather similar to that of P-doped graphene. Finally, with regard to the reactivity of the TDGs, for AlNB, PNB, and SNB the carbon atoms are more reactive than in their AlN, PN, and SN DDG counterparts. On the contrary, the reactivity of SiNB is lower than that of SiN DDG. Therefore, to increase the reactivity of graphene, Al, P, and S should be combined with BN motifs.

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Adsorption and diffusion of alkali‐atoms (Li, Na, and K) on BeN dual doped graphene

Ullah

Denis

Sato

2019

Int J of Quantum Chemistry

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We employ first‐principles DFT calculations to explore the potential use of BeN dual doped graphene (DDG) as an anode material for alkali‐based batteries. The introduction of BeN in graphene raise the adsorption of Li, Na, and K by 1.37 eV (2.23 times), 1.23 eV (2.83 times), and 1.14 eV (2.14 times), respectively. Furthermore, BeN DDG offers a modest energy barrier for alkali atoms studied. Moreover, the alkali atoms have good chemistry with Be and the interaction strength decreases during the migration toward N. Most importantly, the exceptional storage capacity of BeN DDG for Li (~2255 mAh/g), Na (~996 mAh/g), and K (~747 mAh/g) makes it a highly desirable anode material. Additionally, the average open circuit voltage offered for Li (0.66 V), Na (0.33 V), and (K = 1.10 V) is found to be in excellent range. All these outstanding properties provide the possibility of using BeN DDG in future alkali‐based batteries.

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Band-gap tuning of graphene by Be doping and Be, B co-doping: a DFT study

Abstract: First-principles density functional theory (DFT) calculations were carried out to investigate the structural and electronic properties of beryllium (Be) doped and, Be with boron (B) co-doped graphene systems.

Cited by 76 publications

References 58 publications

Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

Exploring the stability and electronic structure of beryllium and sulphur co-doped graphene: a first principles study

Triple‐Doped Monolayer Graphene with Boron, Nitrogen, Aluminum, Silicon, Phosphorus, and Sulfur

Adsorption and diffusion of alkali‐atoms (Li, Na, and K) on BeN dual doped graphene

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