Spin-orbit coupling induced electronic, optical and electronic transport properties of Janus BiTei monolayer

We report the spin-orbit coupling (SOC) induced electronic, optical and electronic transport properties of Janus BiTeI monolayer using density functional theory and semi-classical Boltzmann’s transport theory. The calculated indirect bandgap value for BiTeI monolayer using SOC level of theory is 0.6...

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Bibliographic Details
Main Authors: Chauhan, Poonam, Kumar, Ashok
Format: Conference Proceeding
Language:English
Subjects:
Absorption
Density functional theory
Electron spin
Electron transport
Energy gap
Mathematical analysis
Monolayers
Optical properties
Optoelectronics
Power factor
Spin-orbit interactions
Transport properties
Transport theory
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Summary:We report the spin-orbit coupling (SOC) induced electronic, optical and electronic transport properties of Janus BiTeI monolayer using density functional theory and semi-classical Boltzmann’s transport theory. The calculated indirect bandgap value for BiTeI monolayer using SOC level of theory is 0.61 eV. The in-plane optical absorption peak for the BiTeI monolayer is calculated at 2.33 eV. The calculated maximum value of power factor (PF) for BiTeI lies in the range of 151-235 V2/K2Ωms within a temperature range of 300K-700K. The high value of power factor and strong absorption ability with a finite value of bandgap indicates that BiTeI monolayer is a promising candidate for thermoelectric and optoelectronic application.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0179203