Modulation of the electronic property of hydrogenated 2D tetragonal Ge by applying external strain

Xu, Chunyan; Zhang, Jing; Guo, Ming; Wang, Lingrui

doi:10.1039/c9ra04655k

Cited by 13 publications

(6 citation statements)

References 35 publications

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“…The electronic band structures (E-k diagrams) and associated TE properties of SiH and GeH monolayers have been estimated from GGA-PBE level of theory. In this connection it may be relevant to mention that although the PBE functional underestimates the E g values of the crystal systems in general, the same functional however is known to reproduce the similar band dispersion profiles to that of hybrid functionals like HSE as reported elsewhere [3,[50][51][52][53][54][55]. To accomplish a pragmatic balance between the level of theoretical calculations and the computational costs, improved BOMD simulations on the supercell geometries of these systems have been performed with GGA-PBE level of theory to estimate their TE properties under ambient and external strains.…”

Section: Computational Detailsmentioning

confidence: 88%

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

Banik,

Ghosh,

Chowdhury

2024

J. Phys.: Condens. Matter

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The present paper is primarily focused to understand the strain driven alterations in thermoelectric properties of two-dimensional SiH and GeH monolayers from first-principle calculations. Electronic band structures and the associated thermoelectric properties of the compounds under ambient and external strains have been critically unveiled in terms of Seebeck coefficients, electrical conductivities, power factors and electronic thermal conductivities. The phonon dispersion relations have also been investigated to estimate the lattice thermal conductivities of the systems. The thermoelectric figure of merits of SiH and GeH monolayers under ambient and external strains have been explored from the collective effects of their Seebeck coefficients, electrical conductivities, electronic and lattice thermal conductivities. The present study will be helpful in exploring the strain induced thermoelectric responses of SiH and GeH compounds which in turn may bear potential applications in clean and global energy conservation.

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Section: Computational Detailsmentioning

confidence: 88%

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

Banik,

Ghosh,

Chowdhury

2024

J. Phys.: Condens. Matter

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“…Subsequently, hydrogenated tetragonal Ge was reported to have two stable configurations, these configurations have a wide band gap which can be further tuned by external strain. 25 The recent study has found that 2D tetragonal silicene is stable and exhibits a nodal line semimetal nature. 14 Additionally, hydrogenation could induce a semimetal–semiconductor transition in 2D tetragonal silicene, this hydrogenated configuration (γ-SiH) is stable.…”

Section: Introductionmentioning

confidence: 99%

Biaxial strain modulated the electronic structure of hydrogenated 2D tetragonal silicene

Zhang

Guo

et al. 2019

RSC Adv.

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“…In addition to T-Graphene, materials with the same tetragonal structure, such as T-Germanene (T-Ge), T-Silicene (T-Si) and T-SiC have been predicted and investigated using DFT calculations 25 , 26 . T-Ge and T-Si are 2D materials composed of a single layer of Ge/Si atoms arranged in a squared lattice structure and they have two Dirac cones in their electronic band structures.…”

Section: Introductionmentioning

confidence: 99%

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

Chegel

2023

Sci Rep

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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-dimensional material with unique electronic properties, including zero band gap and two Dirac points. The electronic properties of T-Ge can be influenced by bias voltage, which can open its band gap and convert it to a semiconductor due to its buckling structure. The tunable band gap of biased T-Ge, makes it a a promising option for electronic and optoelectronic devices. The band structure of T-Ge is split by the magnetic field, leading to an increases its band edges due to the Zeeman Effect. The findings demonstrate that the thermoelectric properties of T-Ge are highly sensitive to external parameters and modifications of the band structure. The thermal and electrical conductivity of T-Ge increase with increasing temperature due to the rise in thermal energy of charge carriers. The thermoelectric properties of T-Ge decrease with bias voltage due to band gap opening, increase with the magnetic field due to a modifications of the band structure, and increase with chemical potential due to increasing density of charge carriers. By manipulating the band structure of T-Ge through bias voltage and chemical doping, the electrical conductivity can be optimized to achieve higher figure of merit (ZT) and improved thermoelectric performance. The results demonstrate the potential of T-Ge for use in electronic and magnetic devices, opening up new possibilities for further research and development in this field.

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Modulation of the electronic property of hydrogenated 2D tetragonal Ge by applying external strain

Abstract: α- and β-GeH are semiconductors with direct band gap of 0.953 eV and indirect gap of 2.616 eV, respectively. Direct band gap of α-GeH reduces from 2.008 to 0.036 eV as strain increase from −7 to 7%, indirect band gap of β-GeH is changed slightly.

Cited by 13 publications

References 35 publications

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

Strain induced modulations in the thermoelectric properties of 2D SiH and GeH monolayers: insights from first-principle calculations

Biaxial strain modulated the electronic structure of hydrogenated 2D tetragonal silicene

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

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