Electronic, thermal, and optical properties of graphene like SiC  structures: Significant effects of Si atom configurations

Abdullah, Nzar Rauf; Mohammed, Gullan Ahmed; Rashid, Hunar Omar; Guðmundsson, Viðar

doi:10.1016/j.physleta.2020.126578

Cited by 38 publications

(9 citation statements)

References 60 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In order to show the thermoelectric performance of materials and devices, we should have a high figure of merit or a power factor [40,41]. It is well known that a high figure of merit, ZT = (S 2 σ/k)T , requires a low electronic thermal conductivity, k, and a high Seebeck coefficient, S, and electrical conductivity, σ.…”

Section: Resultsmentioning

confidence: 99%

Role of interlayer spacing on electronic, thermal and optical properties of BN-codoped bilayer graphene:\break Influence of the interlayer and the induced dipole-dipole interactions

Abdullah,

Rashid,

Tang

et al. 2021

Preprint

Self Cite

View full text Add to dashboard Cite

We demonstrate that the electronic, thermal, and optical properties of a graphene bilayer with boron and nitrogen dopant atoms can be controlled by the interlayer distance between the layers in which the interaction energy and the van der Waals interaction between the dopant atoms play an essential role. We find a conversion of an AA-to an AB-stacked bilayer graphene caused by the repulsive interaction between dopant atoms. At a short interlayer distance, a strong repulsive interaction inducing a strong electric dipole moment of the dopant atoms is found. This gives rise to a breaking of the high symmetry, opening up a bandgap. Consequently, a considerable change in thermoelectric properties such as the Seebeck coefficient and the figure of merit are seen. The repulsive interaction is reduced by increasing the interlayer distance, and at a large interlayer distance the conversion process of the stacking order vanishes. A small bandgap is found leading to a low Seebeck coefficient and a figure of merit. For both short and large interlayer distances, a prominent peak in the optical response is found in the visible range and the peak position is inversely proportional to the interlayer distance.

show abstract

Section: Resultsmentioning

confidence: 99%

Role of interlayer spacing on electronic, thermal and optical properties of BN-codoped bilayer graphene:\break Influence of the interlayer and the induced dipole-dipole interactions

Abdullah,

Rashid,

Tang

et al. 2021

Preprint

Self Cite

View full text Add to dashboard Cite

show abstract

“…The code uses a mesh of band energies and is interfaced to the QE package. A device with high figure of merit should have high Seebeck coefficient and electrical conductivity with low thermal conductivity [36,37]. The lack of thermal electrons in the bandgap range leads to a decrease in the electronic thermal conductivity [38,39].…”

Section: Resultsmentioning

confidence: 99%

Study of BC$_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms

Abdullah,

Rashid,

Gudmundsson

2021

Preprint

Self Cite

View full text Add to dashboard Cite

We study the effects of an attractive interaction between the boron (B) and the nitrogen (N) atoms doped in a bilayer graphene (BLG), BC 14 N, on the electronic, the thermal and the optical properties for two different types of a doping process: First, both the B and the N atoms are doped in the same layer while the other layer is undoped. Second, the B and N atoms are doped in both layers. An attractive interaction between the B and N atoms does not influence the interlayer interaction in the first case, while it does in the second case. We find that the strong B-N attractive interaction in one layer induces metallic behavior due to the crossing of the valence band and the Fermi energy, while the strong attractive interaction between both layers induces a semiconductor property arising from the emergence a bandgap. We therefore confirm that the metallic-like BLG is not a good material for thermal devices because it has a low figure of merit, while we notice that the semiconductor-like BLG has a high Seebeck coefficient and figure of merit as well as a low thermal conductivity. The strong attractive interaction of the B-N atoms between the layers gives rise to a prominent peak to appear in dielectric function, the excitation and the absorption spectra in the low energy, visible range, while a very weak peak is seen in the case of a strong attractive interaction between the B and N doped in one layer. Controlling the B and N atomic configurations in the BLG may help to improve the material for use in both thermoelectric and optoelectronic devices.

show abstract

“…Consequently, we expect different optical properties for the different band structures and band gaps of the monolayers [49]. The real, ε 1 , and the imaginary, ε 2 , parts of the dielectric function are calculated using the random phase approximation (RPA) [50,51] implemented in the QE software.…”

Section: Optical Propertiesmentioning

confidence: 99%

Electronic and Optical properties of Metallic Nitride: A comparative study between the MN (M=Al, Ga, In, Tl) monolayers

Abdullah,

Gudmundsson

2022

Preprint

Self Cite

View full text Add to dashboard Cite

The electronic and the optical properties of metallic nitride (MN) monolayers are studied using a DFT formalism. In most of these monolayers, the electron density of the metallic atoms is much higher than that of the nitride atoms, and ionic, covalent, and metallic bonds are found in M-N bonds, resulting in fascinating electronic and optical properties. The optical band gap is varied from almost 0.0 to 3.0 eV for the MN monolayers depending on the bond type between the metallic and the nitride atoms, as well as the contribution of the type of orbitals around the Fermi energy. The optical properties such as the dielectric function, the excitation spectra, the refractive index, the reflectivity, and the optical conductivity of MN monolayers are calculated. The excitation energy and static dielectric constant are found to be inversely proportional to the band gap at low photon energy. The MN monolayers with a large band gap have good visible light functionality, while the MN monolayers with a lower band gap are found to be active in the infrared region. Furthermore, it is shown that the optical properties of MN monolayers show a strong anisotropy with respect to the polarization of the incoming light. Consequently, our results for the optical properties of MN monolayers show that they could be beneficial in optoelectronic device applications.

show abstract

Electronic, thermal, and optical properties of graphene like SiC structures: Significant effects of Si atom configurations

Cited by 38 publications

References 60 publications

Role of interlayer spacing on electronic, thermal and optical properties of BN-codoped bilayer graphene:\break Influence of the interlayer and the induced dipole-dipole interactions

Role of interlayer spacing on electronic, thermal and optical properties of BN-codoped bilayer graphene:\break Influence of the interlayer and the induced dipole-dipole interactions

Study of BC$_{14}$N-bilayer graphene: Effects of atomic spacing and interatomic interaction between B and N atoms

Electronic and Optical properties of Metallic Nitride: A comparative study between the MN (M=Al, Ga, In, Tl) monolayers

Contact Info

Product

Resources

About