2019
DOI: 10.1021/acs.chemmater.8b04017
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Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide

Abstract: Impurities in semiconductors, for example, lead-based hybrid perovskites, have a major influence on their performance as photovoltaic (PV) light absorbers. While impurities could create harmful trap states that lead to nonradiative recombination of charge carriers and adversely affect PV efficiency, they could also potentially increase absorption via midgap energy levels that act as stepping stones for subgap photons or introduce charge carriers via doping. To unearth trends in impurity energy states, we use f… Show more

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Cited by 43 publications
(81 citation statements)
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“…When it comes to crystalline semiconducting materials, it is known that defects such as vacancies, native or impurity interstitials or substitutions, surface states, and grain boundaries can influence their optoelectronic properties. In the absence of external impurities, native defects determine the equilibrium a) Electronic mail: mannodiarun@anl.gov b) Electronic mail: mchan@anl.gov Fermi level in the semiconductor, and thus the nature of conductivity (p-type, n-type or intrinsic) and charge carriers [1][2][3] . The introduction of impurity atoms can change the conductivity as determined by the dominant native defects, based on their formation enthalpies as a function of the Fermi energy 1,4 .…”
Section: Introductionmentioning
confidence: 99%
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“…When it comes to crystalline semiconducting materials, it is known that defects such as vacancies, native or impurity interstitials or substitutions, surface states, and grain boundaries can influence their optoelectronic properties. In the absence of external impurities, native defects determine the equilibrium a) Electronic mail: mannodiarun@anl.gov b) Electronic mail: mchan@anl.gov Fermi level in the semiconductor, and thus the nature of conductivity (p-type, n-type or intrinsic) and charge carriers [1][2][3] . The introduction of impurity atoms can change the conductivity as determined by the dominant native defects, based on their formation enthalpies as a function of the Fermi energy 1,4 .…”
Section: Introductionmentioning
confidence: 99%
“…In the absence of external impurities, native defects determine the equilibrium a) Electronic mail: mannodiarun@anl.gov b) Electronic mail: mchan@anl.gov Fermi level in the semiconductor, and thus the nature of conductivity (p-type, n-type or intrinsic) and charge carriers [1][2][3] . The introduction of impurity atoms can change the conductivity as determined by the dominant native defects, based on their formation enthalpies as a function of the Fermi energy 1,4 . Foresight about the impact of certain impurities on the electronic structure and conductivity of the material is crucial in either trying to curb their presence, or intentionally incorporating them in the semiconductor lattice to induce a desirable optoelectronic change.…”
Section: Introductionmentioning
confidence: 99%
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“…Compositional manipulation of semiconductors is one of the primary methods utilized to obtain optimal properties [1][2][3][4][5][6] . Apart from alloying, the primary means for compositional control of semiconductor properties is the introduction of dopants or impurities, i.e.…”
Section: Introductionmentioning
confidence: 99%