TY - JOUR
T1 - A GGA + vdW study on electronic properties and optoelectronic functionality of Cd-doped tetragonal CH3NH3PbI3 for photovoltaics
AU - Han, Xiaoping
AU - Amrane, Noureddine
AU - Benkraouda, Maamar
N1 - Funding Information:
We acknowledge grants from United Arab Emirates University Program for Advanced Research (Grant Nos: G00003267 and 31R146 ) and from Emirates Center for Energy and Environment Research (Grant No. 31R109-Research Center-ECEER-9-2016 ).
Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/4/1
Y1 - 2022/4/1
N2 - 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.
AB - 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.
KW - Carrier mobility
KW - Cd doping
KW - Electronic properties
KW - Optoelectronic functionality
KW - Tetragonal CHNHPbI
KW - Thermodynamic stability
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U2 - 10.1016/j.chemphys.2022.111461
DO - 10.1016/j.chemphys.2022.111461
M3 - Article
AN - SCOPUS:85123892446
SN - 0301-0104
VL - 556
JO - Chemical Physics
JF - Chemical Physics
M1 - 111461
ER -