A <scp>DFT</scp> study of structural and thermal properties of <scp>2D</scp> layers

Majid, Abdul; Kanwal, Hajra; Khan, Salah Ud‐Din; Ahmad, Ashfaq

doi:10.1002/qua.26625

Cited by 2 publications

(2 citation statements)

References 52 publications

(55 reference statements)

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“…The expansion or contraction of RDF peak depends on the movement of atoms. The higher the thermal stability of the material, the sharper the RDF peak and the higher the peak value [52]. As the atoms move from their equilibrium positions, the probability of finding particles at distance r decreases with increasing temperature.…”

Section: Interfacial Interaction and Bonding Analysismentioning

confidence: 99%

Tribological behavior of graphene/h-BN vdW heterostructures: the role of defects at the BN layer

Han,

Ru,

et al. 2024

J. Phys.: Condens. Matter

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Molecular dynamics (MD) simulations and first principles calculations were performed to study the tribological behavior of graphene/h-BN (G/h-BN) heterostructures with vacancy and (Stone-Wales) SW defect under uniform normal load, revealing the mechanism of the effect of defect types on friction, and discussing the coupling effect of temperature and interfacial defects on the tribological behavior of G/h-BN heterostructures. Under the normal force of 0.2nN/atom, the friction force of the four systems is 0.0057, 0.0096, 0.0077, and 0.26 nN, respectively. The friction force of SW defect heterostructure is 45 times that of perfect interface heterostructure. The influence of defect type on friction force is SW>SV>DV. By observing the dynamic change of the Z-direction coordinate position of the sliding layer atoms, the slip potential energy curves and the evolution law of the moiré pattern, the relationship between the structural morphology and the energy change of different defective heterostructures and the frictional behavior was investigated comprehensively and intuitively for the first time. From the perspective of atomic strain, the deformation of heterostructures at the atomic level was quantified. The results showed that at 300 K and 0 K, the maximum strain of atoms in the sliding layer was 11.25% and 9.85%, respectively. The thermal perturbation mainly occurs in the out-of-plane direction, which in turn affects the friction. Through density functional theory, it is found that under uniform load, it is difficult to form bonds between the graphene sliding layer and the substrate layer when the defects are in the h-BN substrate layer, which has less influence on the friction of the system, thus making the defective heterostructures also remain superlubricity state. These results provide a new understanding of the interfacial friction of G/h-BN defective heterostructure.

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Section: Interfacial Interaction and Bonding Analysismentioning

confidence: 99%

Tribological behavior of graphene/h-BN vdW heterostructures: the role of defects at the BN layer

Han,

Ru,

et al. 2024

J. Phys.: Condens. Matter

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“…Due to their remarkable characteristics and wide-ranging applications, two-dimensional (2D) materials have been under intense scrutiny since graphene was first synthesized [3]. In contrast to their bulk counterparts, the optical, thermal, electrical, and mechanical properties of atomically thin 2D semiconductor materials can be easily modified [4][5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Li‐decorated black phosphorene: A promising platform for gas molecule adsorption

Ebrahimi,

Izadyar

2024

Int J of Quantum Chemistry

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Using density functional theory, we investigated the adsorption of different gases, including CO, CO2, H2S, NO2, and SO2, on decorated phosphorene with various alkali metals such as Li, Na, K, Rb, and Cs. Gas molecules are physisorbed on phosphorene and, according to calculations, alkali metal decoration significantly improves the adsorption of gas molecules by phosphorene due to the reinforcement of interface interactions. Based on the stability criterion (ΔEads), the preference for choosing the best decorated phosphorene system for adsorbing different gases can be arranged as follows: Li > Na > K > Rb > Cs. Li‐phosphorene is the most stable decorated system, and due to its higher binding energy in complexation with CO, CO2, H2S, NO2, and SO2, Li‐decorated phosphorene shows greater potential in absorbing these gases. Donor‐acceptor interactions analysis has confirmed that the origin of stability can be attributed to molecular orbital interactions between these metals and the phosphorene surface (201.69 kcal mol‐1). Based on the calculated adsorption energies, Li‐decoration on black phosphorene has the most significant adsorption value for CO (−2.48 eV). Finally, Li has been suggested as the most suitable phosphorene decorator for enhanced gas molecule adsorption or detection.

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A DFT study of structural and thermal properties of 2D layers

Cited by 2 publications

References 52 publications

Tribological behavior of graphene/h-BN vdW heterostructures: the role of defects at the BN layer

Tribological behavior of graphene/h-BN vdW heterostructures: the role of defects at the BN layer

Li‐decorated black phosphorene: A promising platform for gas molecule adsorption

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