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Optical Response of Mixed Molybdenum Dichalcogenides for Solar Cell Applications Using the Modified Becke–Johnson Potential

  • Ushma Ahuja EMAIL logo , Ritu Joshi , D.C. Kothari , Harpal Tiwari and K. Venugopalan
Published/Copyright: January 19, 2016
Zeitschrift für Naturforschung A
From the journal Zeitschrift für Naturforschung A Volume 71 Issue 3

Abstract

Energy bands and density of states (DOS) of mixed molybdenum dichalcogenides like MoS2, MoSeS, MoSe2, MoTe2, MoTeS, and MoTe0.5S1.5 are reported for the first time using the Tran–Blaha modified Becke–Johnson potential within full potential-linearised augmented plane wave technique. From the partial DOS, a strong hybridisation between the Mo-d and chalcogen-p states is observed below the Fermi energy EF. In addition, the dielectric constants, absorption coefficients, and refractivity spectra of these compounds have also been deduced. The integrated absorption coefficients derived from the frequency-dependent absorption spectra within the energy range of 0–4.5 eV show a possibility of using molybdenum dichalcogenides, particularly MoTe0.5S1.5, in solar cell applications. Birefringence and degree of anisotropy are also discussed using the data on refractivity and imaginary components of the dielectric constant.

Keywords: Density Functional Theory; Optical Properties; Photovoltaic Materials
PACS Number:: 78.40.+W; 88.40H; 71.15Mb
Corresponding author: Ushma Ahuja, Department of Electrical Engineering, Sardar Patel College of Engineering, Andheri (West), Mumbai 400 058, Maharastra, India, Tel.: +91-9987985597, E-mail:

Acknowledgments

The authors are grateful to Prof. Peter Blaha for providing the Wien2k code. U.A. is thankful to Department of Science and Technology, New Delhi, India for support in the form of INSPIRE fellowship.

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Received: 2015-9-18
Accepted: 2015-12-18
Published Online: 2016-1-19
Published in Print: 2016-3-1

©2016 by De Gruyter

Articles in the same Issue

  1. Frontmatter
  2. Review Article
  3. The Strange (Hi)story of Particles and Waves
  4. Research Articles
  5. Optical Response of Mixed Molybdenum Dichalcogenides for Solar Cell Applications Using the Modified Becke–Johnson Potential
  6. A Numerical Study for the Relationship between Natural Manganese Dendrites and DLA Patterns
  7. Nonlocal Symmetry and Consistent Tanh Expansion Method for the Coupled Integrable Dispersionless Equation
  8. Soliton Solutions of a Generalised Nonlinear Schrödinger–Maxwell–Bloch System in the Erbium-Doped Optical Fibre
  9. Studies of the Local Distortions and the EPR Parameters for Cu2+ in xLi2O-(30–x)Na2O-69·5B2O Glasses
  10. Investigations of the EPR Parameters and Local Lattice Structure for the Rhombic Cu2+ Centre in TZSH Crystal
  11. Unsteady Mixed Bioconvection Flow of a Nanofluid Between Two Contracting or Expanding Rotating Discs
  12. Nonorthogonal Stagnation-point Flow of a Second-grade Fluid Past a Lubricated Surface
  13. Constructing a Variable Coefficient Integrable Coupling Equation Hierarchy and its Hamiltonian Structure
https://doi.org/10.1515/zna-2015-0393
Keywords for this article
Density Functional Theory; Optical Properties; Photovoltaic Materials

Articles in the same Issue

  1. Frontmatter
  2. Review Article
  3. The Strange (Hi)story of Particles and Waves
  4. Research Articles
  5. Optical Response of Mixed Molybdenum Dichalcogenides for Solar Cell Applications Using the Modified Becke–Johnson Potential
  6. A Numerical Study for the Relationship between Natural Manganese Dendrites and DLA Patterns
  7. Nonlocal Symmetry and Consistent Tanh Expansion Method for the Coupled Integrable Dispersionless Equation
  8. Soliton Solutions of a Generalised Nonlinear Schrödinger–Maxwell–Bloch System in the Erbium-Doped Optical Fibre
  9. Studies of the Local Distortions and the EPR Parameters for Cu2+ in xLi2O-(30–x)Na2O-69·5B2O Glasses
  10. Investigations of the EPR Parameters and Local Lattice Structure for the Rhombic Cu2+ Centre in TZSH Crystal
  11. Unsteady Mixed Bioconvection Flow of a Nanofluid Between Two Contracting or Expanding Rotating Discs
  12. Nonorthogonal Stagnation-point Flow of a Second-grade Fluid Past a Lubricated Surface
  13. Constructing a Variable Coefficient Integrable Coupling Equation Hierarchy and its Hamiltonian Structure
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