Decreasing Radiative Recombination Coefficients via an Indirect Band Gap in Lead Halide Perovskites

2017 ◽  
Vol 8 (6) ◽  
pp. 1265-1271 ◽  
Author(s):  
Thomas Kirchartz ◽  
Uwe Rau
Keyword(s):  
Band Gap ◽  
Radiative Recombination ◽  
Halide Perovskites ◽  
Indirect Band Gap ◽  
Lead Halide

scholarly journals Local Versus Long-Range Diffusion Effects of Photoexcited States on Radiative Recombination in Organic-Inorganic Lead Halide Perovskites

2015 ◽  
Vol 2 (9) ◽  
pp. 1500136 ◽  
Author(s):  
Milan Vrućinić ◽  
Clemens Matthiesen ◽  
Aditya Sadhanala ◽  
Giorgio Divitini ◽  
Stefania Cacovich ◽  
...  
Keyword(s):  
Long Range ◽  
Radiative Recombination ◽  
Inorganic Lead ◽  
Diffusion Effects ◽  
Halide Perovskites ◽  
Lead Halide

First-Principle Study of the Structural, Electronic, and Optical Properties of Cubic Cesium Lead Halide Perovskites for Photovoltaic System

2020 ◽  
Vol 4 (2) ◽  
pp. 1-16
Author(s):  
Muhammad Waqas
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Density Functional ◽  
Covalent Bond ◽  
Wide Band ◽  
Photovoltaic System ◽  
Full Potential ◽  
Potential Applications ◽  
Halide Perovskites ◽  
Lead Halide

Lead halide perovskites have attracted considerable attention as optoelectronic materials because these materials have high photovoltaic conversion efficiency. The current study is based on Density Functional Theory (DFT). This theory was used to calculate the structural, optical, and electronic properties of the lead halide perovskites CsPbX3 (X = Chlorine (Cl), Bromine (Br), Iodine (I)) compounds . In order to calculate the above mentioned properties of cubic perovskites CsPbX3 (X = Cl, Br, I), Full Potential Linear Augmented Plane Wave (FP-LAPW) method was implemented in conjunction with DFT utilizing LDA, GGA-PBE and mBJ approximations. A good agreement was found between experimentally measured values and theoretically calculated lattice constants. These compounds have a direct and wide band gap located at the point of R-symmetry, while the band gap decreases from ‘Cl’ to ‘I’ down the group. The densities of electrons revealed a strong ionic bond between Cs and halides and a strong covalent bond between ‘Pb’ and (Cl, Br, and I). The dielectric functions (reflectivity, refractive indices, absorption coefficients), optical conductivities (real and imaginary part) and other optical properties indicated that these compounds have novel energy harvester applications. The modeling of these perovskite compounds shows that they have high absorption power and direct band gaps in visible ultraviolet range and it also shows that these compounds have potential applications in solar cells.

scholarly journals Band-gap tuning of lead halide perovskites using a sequential deposition process

2014 ◽  
Vol 2 (24) ◽  
pp. 9221-9225 ◽  
Author(s):  
Sneha A. Kulkarni ◽  
Tom Baikie ◽  
Pablo P. Boix ◽  
Natalia Yantara ◽  
Nripan Mathews ◽  
...  
Keyword(s):  
Band Gap ◽  
Deposition Process ◽  
Sequential Deposition ◽  
Halide Perovskites ◽  
Band Gap Tuning ◽  
Lead Halide

Demonstration of band-gap tuning of mixed anion lead halide perovskites (MAPb(I1−xBrx)2 (0 ≤ x ≤ 1)) by means of a sequential deposition process.

scholarly journals Electronic and optical properties of bulk and surface of CsPbBr3 inorganic halide perovskite a first principles DFT 1/2 approach

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Mohammed Ezzeldien ◽  
Samah Al-Qaisi ◽  
Z. A. Alrowaili ◽  
Meshal Alzaid ◽  
E. Maskar ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Gap ◽  
Visible Spectrum ◽  
Ultra Violet ◽  
Electronic And Optical Properties ◽  
Direct Band ◽  
Halide Perovskites ◽  
Electro Magnetic ◽  
Experimental Findings ◽  
Lead Halide

AbstractThis work aims to test the effectiveness of newly developed DFT-1/2 functional in calculating the electronic and optical properties of inorganic lead halide perovskites CsPbBr3. Herein, from DFT-1/2 we have obtained the direct band gap of 2.36 eV and 3.82 eV for orthorhombic bulk and 001-surface, respectively. The calculated energy band gap is in qualitative agreement with the experimental findings. The bandgap of ultra-thin film of CsPbBr3 is found to be 3.82 eV, which is more than the expected range 1.23-3.10 eV. However, we have found that the bandgap can be reduced by increasing the surface thickness. Thus, the system under investigation looks promising for optoelectronic and photocatalysis applications, due to the bandgap matching and high optical absorption in UV–Vis (Ultra violet and visible spectrum) range of electro-magnetic(em) radiation.

scholarly journals First-Principles Analysis of Radiative Recombination in Lead-Halide Perovskites

2018 ◽  
Vol 3 (10) ◽  
pp. 2329-2334 ◽  
Author(s):  
Xie Zhang ◽  
Jimmy-Xuan Shen ◽  
Wennie Wang ◽  
Chris G. Van de Walle
Keyword(s):  
First Principles ◽  
Radiative Recombination ◽  
Halide Perovskites ◽  
Lead Halide

Pressure-Induced Optical Band Gap Transition in Methylammonium Lead Halide Perovskites

2019 ◽  
Vol 123 (19) ◽  
pp. 12423-12428 ◽  
Author(s):  
Soghra Mirershadi ◽  
Farhad Sattari ◽  
Shahla Golghasemi Sorkhabi ◽  
Amir Masoud Shokri
Keyword(s):  
Band Gap ◽  
Optical Band Gap ◽  
Halide Perovskites ◽  
Lead Halide
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