Electronic Properties and Photovoltaic Functionality of Zn-Doped Orthorhombic CH3NH3PbI3: A GGA+vdW Study

Xiaoping Han, Noureddine Amrane, Adel Najar, N. Qamhieh, Zongsheng Zhang, Maamar Benkraouda

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


Attempts have been made to explore the electronic properties and photovoltaic functionality of Zn-doped orthorhombic CH3NH3PbI3 using the generalized gradient approximation method with van der Waals correction (GGA+vdW). Results show that Zn doping effectively decreases the band gap of orthorhombic CH3NH3PbI3, extending the optical absorption into the near-infrared region of solar irradiance. Simultaneously, the incorporation of Zn substantially increases the electron mobility of CH3NH3PbI3, which is expected to assist the dissociation of electron–hole pairs to effectively reduce the probability for their recombination, leading to improved optical absorption. The combined effects of Zn doping on band gap and carrier mobility significantly enhance the photovoltaic functionality of orthorhombic CH3NH3PbI3. The detailed calculation of formation energy for Zn substitution reveals a high favourability to form such doping in orthorhombic CH3NH3PbI3. The outcome of this work offers great promise for widening practical applications of CH3NH3PbI3 for photovoltaic materials or devices.

Original languageEnglish
Pages (from-to)6327-6334
Number of pages8
JournalJournal of Electronic Materials
Issue number10
Publication statusPublished - Oct 1 2019


  • DFT calculation
  • Orthorhombic CHNHPbI
  • Zn doping
  • electronic properties
  • photovoltaic functionality

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering
  • Materials Chemistry


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