Ab-initio calculation of optical properties of monolayer arsenene with substituted atoms
DOI:
https://doi.org/10.31349/RevMexFis.71.061601Keywords:
Arsenene; doped arsenene; optical properties; density functional theory; dielectric function; refractive index; absorbance; density of statesAbstract
Ab initio DFT calculations were used to investigate how C, Ga, Ge, O, and Se doping modify the structural, electronic, and optical properties of arsenene. Our investigation has revealed that doping leads to substantial modifications in the electronic attributes and slight distortions in the crystal lattice, affecting bond lengths and angles. These modifications have driven to have tunable band gaps, which are vital for the development of nanoelectronic and optoelectronic technologies. Furthermore, we have delved into the optical properties of doped arsenene by calculating the dielectric function within the energy window of 0 to 10 eV. Our findings demonstrate that doping results in shifts in the absorption edges and changes in the refractive index. Overall, our results provide valuable insights into the tunability of electronic and optical characteristics in doped arsenene, paving the way for its implementation in advanced technological applications.
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