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Electronic structure and photoabsorption property of pseudocubic perovskites CH3NH3PbX3(X = I, Br) including van der Waals interaction

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Abstract

Using density functional theory with the inclusion of van der Waals (vdW) interaction, we have investigated electronic energy bands, density of states, effective masses of charge carriers, and photoabsorption coefficients of pseudocubic CH3NH3PbX3 (X = I, Br). Our results confirm the direct band gap of 1.49 (1.92) eV for X = I (Br) in the pseudocubic Pm phase with lattice constant of 6.324 (5.966) Å, being agreed well with experiment and indicating the necessity of vdW correction. The calculated photoabsorption coefficients for X = I (Br) have the onset at red (orange) color and the first peak around violet (ultraviolet) color in overall agreement with the experiment.

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Acknowledgements

The simulations have been performed on the HP Blade System c7000 (HP BL460c) that is owned and managed by Faculty of Materials Science, Kim Il Sung University. This work was supported partially by the Committee of Education, DPR Korea, under the project entitled “Strong correlation phenomena in superhard, superconducting and nano materials” (Grant Number 02-2014).

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Authors and Affiliations

  1. Department of Computational Materials Design, Faculty of Materials Science, Kim Il Sung University, Ryongnam-Dong, Taesong District, Pyongyang, Democratic People’s Republic of Korea

    Chol-Jun Yu, Un-Gi Jong, Mun-Hyok Ri & Gum-Chol Ri

  2. Institute of Physics Engineering, Kim Chaek University of Technology, Ryusong-Dong, Central-District, Pyongyang, Democratic People’s Republic of Korea

    Yong-Hyon Pae

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  1. Chol-Jun Yu
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Correspondence to Chol-Jun Yu.

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Yu, CJ., Jong, UG., Ri, MH. et al. Electronic structure and photoabsorption property of pseudocubic perovskites CH3NH3PbX3(X = I, Br) including van der Waals interaction. J Mater Sci 51, 9849–9854 (2016). https://doi.org/10.1007/s10853-016-0217-9

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