• Theoretical investigation on the electronic and optical properties of BSTS compounds with SOC and TB_mBJ potentials

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    • Keywords


      Topological insulators; spin-orbit coupling; density functional theory; TB_mBJ; Bismuth-antimony-telluriumselenium family.

    • Abstract


      In this study, we report on electronic and optical properties of the bulk and primitive structure of A$_2$B$_3$(A = Bi or Sb and B = Se or Te) compounds using FP-LAPW method within density functional theory. The potentials for exchange and correlation is treated within generalized gradient approximation-Perdew Burke Ernzerhof and Tran-Blahamodified Becke–Johnson (TB_mBJ). The inclusion of spin-orbit coupling approximation is used to calculate electronicstructures and optical properties by determining the complex dielectric function, from which the other parameters arederived. The obtained results are in good agreement with the experimental results. Also, Sb$_2$Te$_3$ compounds have beenfound to possess maximum value of absorption and reflection among all the studied compounds. For all the compounds, astrong absorption coefficient ($\alpha$) exists between the energy range 0 and 5 eV, and is greater than 10$^5$ cm$^{–1}$, which makesthem suitable for optoelectronic applications.

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    • Author Affiliations



      1. Crystal Growth Centre, Anna University, Chennai 600025, India
      2. Department of Physics, Indian Institute of Technology, Dhanbad 826004, India
      3. UGC-BSR Faculty Fellow, Crystal Growth Centre, Anna University, Chennai 600025, India
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