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      Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications

      1 , 2 , 3 , a , 3

      Scientific Reports

      Nature Publishing Group

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          Abstract

          Hybrid AMX 3 perovskites (A = Cs, CH 3NH 3; M = Sn, Pb; X = halide) have revolutionized the scenario of emerging photovoltaic technologies, with very recent results demonstrating 15% efficient solar cells. The CH 3NH 3PbI 3/MAPb(I 1−xCl x) 3 perovskites have dominated the field, while the similar CH 3NH 3SnI 3 has not been exploited for photovoltaic applications. Replacement of Pb by Sn would facilitate the large uptake of perovskite-based photovoltaics. Despite the extremely fast progress, the materials electronic properties which are key to the photovoltaic performance are relatively little understood. Density Functional Theory electronic structure methods have so far delivered an unbalanced description of Pb- and Sn-based perovskites. Here we develop an effective GW method incorporating spin-orbit coupling which allows us to accurately model the electronic, optical and transport properties of CH 3NH 3SnI 3 and CH 3NH 3PbI 3, opening the way to new materials design. The different CH 3NH 3SnI 3 and CH 3NH 3PbI 3 electronic properties are discussed in light of their exploitation for solar cells, and found to be dominantly due to relativistic effects. These effects stabilize the CH 3NH 3PbI 3 material towards oxidation, by inducing a deeper valence band edge. Relativistic effects, however, also increase the material band-gap compared to CH 3NH 3SnI 3, due to the valence band energy downshift (~0.7 eV) being only partly compensated by the conduction band downshift (~0.2 eV).

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          Most cited references 41

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          Generalized Gradient Approximation Made Simple.

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            Organometal halide perovskites as visible-light sensitizers for photovoltaic cells.

            Two organolead halide perovskite nanocrystals, CH(3)NH(3)PbBr(3) and CH(3)NH(3)PbI(3), were found to efficiently sensitize TiO(2) for visible-light conversion in photoelectrochemical cells. When self-assembled on mesoporous TiO(2) films, the nanocrystalline perovskites exhibit strong band-gap absorptions as semiconductors. The CH(3)NH(3)PbI(3)-based photocell with spectral sensitivity of up to 800 nm yielded a solar energy conversion efficiency of 3.8%. The CH(3)NH(3)PbBr(3)-based cell showed a high photovoltage of 0.96 V with an external quantum conversion efficiency of 65%.
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              Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

              Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.
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                Author and article information

                Journal
                Sci Rep
                Sci Rep
                Scientific Reports
                Nature Publishing Group
                2045-2322
                26 March 2014
                2014
                : 4
                Affiliations
                [1 ]Dipartimento di Fisica e Astronomia, Università di Padova , via Marzolo 8, I-35131 Padova, Italy
                [2 ]CNR-IOM DEMOCRITOS, Theory@Elettra Group , c/o Sincrotrone Trieste, Area Science Park, Basovizza, I-34012 Trieste, Italy
                [3 ]Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), CNR-ISTM , Via Elce di Sotto 8, I-06123, Perugia, Italy
                Author notes
                srep04467
                10.1038/srep04467
                5394751
                24667758
                Copyright © 2014, Macmillan Publishers Limited. All rights reserved

                This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 3.0 Unported License. To view a copy of this license, visit http://creativecommons.org/licenses/by-nc-nd/3.0/

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