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Theoretical studies on structural, electronic and optical properties of kesterite and stannite Cu2ZnGe(S/Se)4 solar cell absorbers
G.K. Gupta, R. Chaurasiya,
Published in ELSEVIER SCIENCE BV
2019
Volume: 19
   
Abstract
Structural, electronic and optical properties of Cu2ZnGe(S/Se)4 semiconductor materials in their kesterite and stannite phase have been investigated using density functional theory (DFT) approach using full potential linearized augmented plane wave (FP-LAPW) method. Modified Becke-Johnson (mBJ) exchange correlation is used for computing physical properties. These kesterite and stannite Cu2ZnGeS4 and Cu2ZnGeSe4 are direct band semiconductors with band gap values ∼1.15 eV and 1.0 eV for Cu2ZnGeS4 and 0.64 eV and 0.24 eV for Cu2ZnGeSe4, respectively at Γ point. A scissor correction of 1 eV raised these band gap values equal to the experiment values. Optical properties are investigated in terms of refractive index, extinction coefficient, reflectivity, optical conductivity, and optical absorption using dielectric constant. © 2018 Elsevier B.V.
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Figures & Tables (9)
  • Figure-0
    Fig. 1. CZGS/Se crystal structure for (a) kesterite phase ... Expand
  • Figure-1
    Table 1 Lattice parameter, anion S/Se atomic positions and bond ... Expand
  • Figure-2
    Fig. 3. Band structure of CZGS/Se system for (a) kesterite ... Expand
  • Figure-3
    Table 2 Dielectric perpendicular to c-axis ε⊥ (εxx) ... Expand
  • Figure-4
    Fig. 4. Total density of states and projected density of states ... Expand
  • Figure-5
    Fig. 5. Dielectric constants as a function of energy (a) real ... Expand
  • Figure-6
    Fig. 6. Refractive index (a) nxx, (b) nzz; and extinction ... Expand
  • Figure-7
    Fig. 7. Optical absorption along xx (a) and along ... Expand
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About the journal
JournalData powered by SciSpaceComputational Condensed Matter
PublisherData powered by SciSpaceELSEVIER SCIENCE BV
ISSN2352-2143
Open AccessNo