Electronic Properties and Photovoltaic Functionality of Zn-Doped Orthorhombic CH3NH3PbI3: A GGA+vdW Study
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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.
KeywordsOrthorhombic CH3NH3PbI3 Zn doping DFT calculation electronic properties photovoltaic functionality
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This work was supported by United Arab Emirates University Program for Advanced Research (Grant Nos: 31S109 and 31R146) and by Emirates Center for Energy and Environment Research (Grant No. 31R109-Research Center-ECEER-9-2016). Part of computing resource was provided by North University of China through the Key R&D Plans of Shanxi Province (No. 201803D421084).