1T’-RuO$$_2$$ monolayer: First-principles study of excitonic, optoelectronic, vibrational, and thermodynamic properties
Source abstract
Abstract
AbstractThe monoclinic 1T’-RuO(_2)monolayer have been studied using density functional theory (DFT) considering the norm-conserved pseudopotentials within the generalized gradient approximation (GGA) and the hybrid functional HSE06. A direct bandgap(E_g=0.35)eV ((E_g=1.11)eV) was obtained within the GGA-PBE (HSE06) level of calculation, while a combination of a Tight binding plus BSE (TB+BSE) approach was applied for the investigation of optical and excitonic properties. 1T’-RuO(_2)exhibits significant absorption in the ultraviolet and visible regions and also shows a strong optical linear dichroism. The solution of Bethe–Salpeter equation showed relevant excitonic effects in this system, with an exciton binding energy of 0.69 eV. In addition, the infrared and Raman spectra were obtained and assigned, as well as, the phonon dispersion relation. Finally, from the thermodynamics potentials calculations within the PBE functional, the free Gibbs energy indicates that this monolayer could be potentially synthesized spontaneously at low temperatures.Graphic abstract
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OpenAlex topics: 2D Materials and Applications · Perovskite Materials and Applications · Quantum Dots Synthesis And Properties
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References (75)
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