Tunable band gap and enhanced thermoelectric performance of tetragonal Germanene under bias voltage and chemical doping

R Chegel - Scientific Reports, 2023 - nature.com
This paper employs the tight-binding model to investigate the thermal properties of
tetragonal Germanene (T-Ge) affected by external fields and doping. T-Ge is a two …

Dynamical spin structure factors of GeCH3 monolayer due to spin-orbit coupling, strain, and external magnetic field

M Abdi, B Astinchap - Journal of Alloys and Compounds, 2023 - Elsevier
In this study, we introduced the Kane-Mele model in the presence of an external magnetic
field and used a tight-binding approach to examine the dynamical spin susceptibility of the …

Tuning temperature-dependent of thermal conductivity and heat capacity of two-dimensional GeC compared to Graphene and Germanene: Effects of magnetic field

R Chegel - Physica B: Condensed Matter, 2022 - Elsevier
The thermoelectric properties of two-dimensional (2-D) GeC investigated with the next
nearest tight binding model in the presence of the vertical magnetic field and the results are …

The effect of vacant sites on the magnetic properties of a germanene nanostructure: Monte Carlo simulations

N Saber, H Eraki, Z Fadil, A Mhirech… - Journal of Nanoparticle …, 2023 - Springer
In this paper, we investigated the effect of vacant sites on the magnetic properties of the
germanene nanostructure. The Blume-Capel model was utilized to investigate the nano …

Covalent functionalization of germanene employing computational simulations

PA Denis, JAS Laranjeira, JR Sambrano - … Chemistry Chemical Physics, 2024 - pubs.rsc.org
Computational simulations through density functional theory in conjunction with M06-L and
HSE functional have been carried out to investigate the chemical reactivity of the germanene …

Ballistic electrical-thermal transport properties and their applications in graphene-nanoribbon-stacked heterojunctions

XR Zhang, XF Peng, SH Tan, MQ Long - Physica E: Low-dimensional …, 2022 - Elsevier
The thermal, electrical and thermoelectric properties are investigated in graphene-
nanoribbon-stacked heterojunctions by applying the density functional theory combined with …

Theoretical Characterization of Germanene Doped with Main Group Elements

PA Denis, JAS Laranjeira, JR Sambrano - ChemPhysChem, 2024 - Wiley Online Library
Herein, using density functional calculations, we studied the substitutional doping in
germanene with B, C, N, O, Al, Si, P, S, Ga, As, and Se. Nitrogen is the element that can be …

Computation insights of kagome structure for probing electronic and thermodynamic properties by applying external factors such as strain, spin-orbital coupling, and …

M Jamshidipour, M Abdi, B Astinchap - Physica E: Low-dimensional …, 2024 - Elsevier
In this study, we explored the electronic properties of a two-dimensional (2D) kagome lattice
in the presence of an external magnetic field, spin-orbit coupling (SOC), and strain. Our …

Codoped germanene with 3p and 4p elements elements

PA Denis, JAS Laranjeira, NF Martins… - Journal of Molecular …, 2024 - Springer
Methods We utilized the M06-L, HSE06 methods accompanied by the 6-31G* basis sets to
perform periodic boundary conditions calculations as implemented in Gaussian 09. The unit …

Optical properties of methyl-substituted germanane monolayer in the presence of the external magnetic field, strain and spin–orbit coupling

M Abdi, B Astinchap - Journal of Physics: Condensed Matter, 2023 - iopscience.iop.org
In this research, we use the tight-binding model, which includes spin–orbit coupling and an
external magnetic field, to describe the optical properties of the methyl-substituted …