Computational Materials Science2022,Vol.2119.DOI:10.1016/j.commatsci.2022.111545

2D lead free Ruddlesden-Popper phase perovskites as efficient photovoltaic materials: A first-principles investigation

Mandal, Sampad Khan, Basir Ahamed Sarkar, Pranab
Computational Materials Science2022,Vol.2119.DOI:10.1016/j.commatsci.2022.111545

2D lead free Ruddlesden-Popper phase perovskites as efficient photovoltaic materials: A first-principles investigation

Mandal, Sampad 1Khan, Basir Ahamed 2Sarkar, Pranab1
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作者信息

  • 1. Visva Bharati
  • 2. Murshidabad Univ
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Abstract

Though lead halide perovskites hold impressive optoelectronic properties, because of the bottleneck of lead toxicity, searching for the lead free perovskites is highly demanding for their commercial applications in the optoelectronic devices. Alongside of the lead free perovskites, two dimensional (2D) organic-inorganic hybrid halide perovskites (OIHHPs) are getting great attention as photovoltaic materials due to their air stability over the three dimensional(3D) counterpart and high performance. Herein, we have investigated recently synthesized lead free 2D Ruddlesden-Popper (RP) phase OIHHPs (X-PEA)2SnI4 (PEA=phenylethylammonium and X=H, para-F, meta-F, ortho-F) along with (PEA)(2)Sn1-xGexI4 where x = 0.5 and 1. Here studied all perovskites are direct band gap semiconductors with band gap in the solar energy region with high absorption coefficients. We have calculated the charge carrier effective masses along X-gamma-X and Y-gamma-Y and finally we have estimated maximum theoretical photoconversion efficiency (PCE) for all which reaches up to 25.58% making them suitable for their applications in high performance photovolatic devices.

Key words

Lead free perovskites/2D Ruddlesden-Popper phase perovskites/Effective mass/Photoconversion efficiency(PCE)/TIN HALIDE PEROVSKITES/TOTAL-ENERGY CALCULATIONS/OPTICAL-PROPERTIES/CARRIER DYNAMICS/BAND-GAP/IODIDE/MONOLAYER/CH3NH3PBI3

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出版年

2022
Computational Materials Science

Computational Materials Science

EISCI
ISSN:0927-0256
被引量4
参考文献量65
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