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25 February 2020 Experimental and theoretical investigation of Mn-doped CsPbCl3 with orange light emission
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Cesium based wide band gap inorganic perovskites evolve as a promising material for novel applications in optoelectronic devices due to high stability and band gap tunability. In this work, we have synthesized the inorganic CsPbCl3 nanoparticles (NPs) as well as Mn-doped CsPbCl3 NPs. Effect of Mn as dopant on the structural properties of CsPbCl3 has been investigated by performing the X-ray diffraction (XRD). XRD results clearly indicate lattice contraction due to the incorporation of Mn as a dopant. Photoluminescence (PL) plot of Mn-doped CsPbCl3 shows the emission of dual colour which is attributed to d to d band transition of Mn2+. Blue and Orange colour emission has been seen for CsPbCl3 and Mndoped CsPbCl3 NPs respectively. A theoretical study has been also performed within the framework of Density Functional Theory (DFT) to validate our experimental results. DFT calculated (experimentally calculated) lattice parameters for the optimized crystal structure of CsPbCl3 and Mn-doped CsPbCl3 are 5.608 Å (5.621 Å) and 5.563 Å (5.574 Å) respectively. These results also show a reduction in lattice parameters due to the introduction of Mn as a dopant in CsPbCl3 which are in good agreement with our XRD results. Electronic band structure calculation for Mn-doped CsPbCl3 shows the presence of additional energy levels around 2.06 eV in the band gap. Additionally, Blue shift phenomena have been found in the absorption coefficient plot due to the incorporation of Mn. This communication envisages the potential of these NPs in various optoelectronic devices including orange LEDs (Light-emitting diodes).
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Nivedita Pandey, Abhishek Kumar, Suryansh Dongre, and Subhananda Chakrabarti "Experimental and theoretical investigation of Mn-doped CsPbCl3 with orange light emission", Proc. SPIE 11302, Light-Emitting Devices, Materials, and Applications XXIV, 113021W (25 February 2020);

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