A GGA + vdW study on electronic properties and optoelectronic functionality of Cd-doped tetragonal CH3NH3PbI3 for photovoltaics

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Abstract

The electronic properties and optoelectronic functionalities of tetragonal CH3NH3PbI3 doped with different concentrations (6.25%, 12.5% and 25%) of Cd have been investigated using the the generalized gradient approximation with the correction of van der Waals interactions (GGA + vdW). First, we examine the dependence of band gap on the Cd doping concentration, and find that the increased Cd content narrows the band gap up to 1.41 eV, extending the photoabsorption wavelength of CH3NH3PbI3 into the range of near-infrared spectrum. Furthermore, the electron mobility is found to be enhanced by 28%, which is beneficial for separating and collecting the photo-excited carriers. The effects of band-gap reduction and electron-mobility enhancement jointly contribute to the promotion in optoelectronics of CH3NH3PbI3. The detailed analyses on the thermodynamic stabilities of doped structures have been made through examining their phonon dispersions and decomposition energies. This work has implications in offering guidance for broadening the photovoltaic applications of CH3NH3PbI3.

Original languageEnglish
Article number111461
JournalChemical Physics
Volume556
DOIs
Publication statusPublished - Apr 1 2022

Keywords

  • Carrier mobility
  • Cd doping
  • Electronic properties
  • Optoelectronic functionality
  • Tetragonal CHNHPbI
  • Thermodynamic stability

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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