Indian Journal of Physics

, Volume 91, Issue 4, pp 403–412 | Cite as

First principles study of electronic structure dependent optical properties of oxychalcogenides BiOCuCh (Ch = S, Se, Te)

  • A. K. M. Farid Ul Islam
  • M. A. Helal
  • M. N. H. Liton
  • M. Kamruzzaman
  • H. M. Tariqul Islam
Original Paper


The optical properties of BiOCuCh and their dependency on the electronic structures are investigated using first principles study. Modified Perdew–Burke–Ernzerhof generalized gradient approximation functional for solids are used to optimize lattice parameters. These optimized lattice parameters are used to calculate the electronic energy band, density of state and optical properties. It is observed that the optical constants are dependent on the energy band gap and also on the contribution of Copper and Chalcogen atoms in the formation of electronic band structure. The obtained results reveal that the optical constants are dominated by the inter-band transitions. In the case of higher incident photon energy these materials behave like metal, where optical constants are dominated by the free carriers. The obtained optical band gaps 0.60, 0.56 and 0.55 eV for BiOCuS, BiOCuSe and BiOCuTe, respectively are consistent with available theoretical results. We also calculate the carrier concentration, electrical conductivity, effective mass of the carrier and their temperature dependency using semi-classical BoltzTraP package. Among these three materials BiOCuTe shows higher electrical conductivity. Analyzing their optical properties, we conclude that these materials are useful in the optoelectronic devices such as coating materials, high frequency reflector, infrared radiation detector and emitter and also important to design quantum devices.


Oxychalcogen First principles Electronic band structure Optical properties BoltzTraP package 


71.20.Eh 72.30.+q 


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Copyright information

© Indian Association for the Cultivation of Science 2016

Authors and Affiliations

  • A. K. M. Farid Ul Islam
    • 1
  • M. A. Helal
    • 2
  • M. N. H. Liton
    • 2
  • M. Kamruzzaman
    • 3
  • H. M. Tariqul Islam
    • 4
  1. 1.Department of Computer Science and EngineeringBegum Rokeya UniversityRangpurBangladesh
  2. 2.Department of PhysicsBegum Rokeya UniversityRangpurBangladesh
  3. 3.Department of Physics and Materials ScienceCity University of Hong KongHong KongPeople’s Republic of China
  4. 4.Department of ChemistryBegum Rokeya UniversityRangpurBangladesh

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