Role of planar buckling on the electronic, thermal, and optical properties of Germagraphene nanosheets

Abdullah, Nzar Rauf; Azeez, Yousif Hussein; Abdullah, Botan Jawdat; Rashid, Hunar Omar; Manolescu, Andrei; Guðmundsson, Viðar

doi:10.1016/j.mssp.2022.107163

Cited by 14 publications

(5 citation statements)

References 41 publications

(38 reference statements)

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“…A comprehensive family of 2D materials has been formed as a result of the countless reviews and studies on the thermodynamic characteristics, and very few novel materials have been published. The heat capacities of only graphene [38], MoS 2 [39], GaN [40], and GeC [41] monolayers have been reported in earlier works. The aim of this work is to calculate heat capacity for XO monolayers.…”

Section: Introductionmentioning

confidence: 76%

First-principles investigation of the thermal properties of XO (X=Be, Mg and Sr) nanosheet

Abdullah,

Azeez,

Abdullah

2024

Int. J. Mod. Phys. B

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The electronic structures and thermal properties of hexagonal XO ([Formula: see text], Mg and Sr) nanosheets are studied within the density functional theory. The thermal properties are computed using the specified structural parameters of the electronic properties. Thermal properties including entropy, enthalpy, free energy and heat capacity for XO nanosheets are reported. It is found that BeO is an insulator, whereas MgO and SrO are semiconductors based on the energy gap value within GGA and HSE06. The electronegativity and bonding nature of XO nanosheets differ, resulting in considerable variations in thermodynamic parameters that follow a similar pattern as a function of temperature. Enthalpy and entropy increase with temperature whereas free energy falls, owing to a change in the binary oxide internal energy of the system and the electron density distribution. Thermal energy absorbed by the lattices grows with increasing temperature to the point at which all of their modes are activated and the systems start to display unharmonicity deviating from a linear dependence. Variable parameter ranges for XO nanosheets are useful in the development of thermoelectric nanodevices.

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Section: Introductionmentioning

confidence: 76%

First-principles investigation of the thermal properties of XO (X=Be, Mg and Sr) nanosheet

Abdullah,

Azeez,

Abdullah

2024

Int. J. Mod. Phys. B

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“…In the nSCF calculation, the number of diagonalized empty Kohn-Sham states are increased for calculating the electronic band structures of the systems [78,79]. Although nSCF method is computationally less expensive than SCF, both the SCF and nSCF calculations are often seen to reproduce the E g value of the compounds quiet satisfactorily with the experimental observations [80][81][82][83][84][85].…”

Section: Computational Detailsmentioning

confidence: 99%

Pressure driven structural phase transitions and modulations in optical properties of lanthanum nitride: an account from on the fly molecular dynamics and SCF vis-à-vis non-SCF first-principle calculations

Banik,

Ghosh,

Chowdhury

2023

Phys. Scr.

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The paper is focused to explore the pressure induced structural phase transitions and modulations of optical properties of lanthanum nitride (LaN) for the first time with the aid of first-principle density functional theory and Born-Oppenheimer on the fly molecular dynamics calculations. Crystal structures, Gibbs free energies and phonon dispersion spectra of the compound in its various phases under ambient and external pressures have been critically investigated. The key phonon modes responsible for these pressure driven transitions have also been unveiled. Electronic band structures and associated optoelectronic properties of the system have been studied in detail from both the self-consistent field and non-self-consistent field calculations. The early signature of topological insulator for the high pressure phase of LaN has been addressed from the electronic band structure calculations. We believe that this study will not only help for futuristic designs of improved functionalized systems with LaN compound but also can augment their applications such as pressure sensors, pressure conducting switches, dissipationless transistors and in optoelectronic devices.

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Section: Introductionmentioning

confidence: 99%

“…Since the discovery of graphene's surprising physical characteristics, researchers have been interested in other ultrathin 2D nanomaterials having layered structures due to their unique electronic, optical, thermal, magnetic, mechanical, and catalytic characteristics. [2][3][4][5][6][7][8] Despite the possibility of revolutionizing electronics with a single sheet, graphene still has one big limitation: the lack of a band gap. Researchers have been studying various 2D materials for their unique properties, which ultimately led to the discovery of graphene.…”

Section: Introductionmentioning

confidence: 99%

Stability and electronic, phononic, thermal and optical properties of SrX (X = S, Se) nanosheets based on AIMD and DFT computations

Abdullah,

Salih

et al. 2024

Phys. Chem. Chem. Phys.

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Role of planar buckling on the electronic, thermal, and optical properties of Germagraphene nanosheets

Cited by 14 publications

References 41 publications

First-principles investigation of the thermal properties of XO (X=Be, Mg and Sr) nanosheet

First-principles investigation of the thermal properties of XO (X=Be, Mg and Sr) nanosheet

Pressure driven structural phase transitions and modulations in optical properties of lanthanum nitride: an account from on the fly molecular dynamics and SCF vis-à-vis non-SCF first-principle calculations

Stability and electronic, phononic, thermal and optical properties of SrX (X = S, Se) nanosheets based on AIMD and DFT computations

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