Bismuth Iodide Perovskite Materials for Solar Cell Applications: Electronic Structure, Optical Transitions and Directional Charge Transport

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Pazoki, MeysamUppsala universitet,Fysikalisk kemi,Strukturkemi (author)

Bismuth Iodide Perovskite Materials for Solar Cell Applications : Electronic Structure, Optical Transitions and Directional Charge Transport

Article/chapterEnglish2016

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2016-12-15
American Chemical Society (ACS),2016
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LIBRIS-ID:oai:DiVA.org:uu-311576
https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-311576URI
https://doi.org/10.1021/acs.jpcc.6b11745DOI

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Language:English
Summary in:English

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Subject category:art swepub-publicationtype

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Cesium and methylammonium bismuth iodides (Cs3Bi2I9 and MA(3)Bi(2)I(9)) are new low-toxic and air stable compounds in the perovskite solar cell family with promising characteristics. Here, the electronic structure and the nature of their optical transitions, dielectric constant, and charge carrier properties are assessed for photovoltaic applications with density functional theory (DFT) calculations and experiments. The calculated direct and indirect band gap values for Cs3Bi2I9 (2.17 and 2.0 eV) and MA(3)Bi(2)I(9) (2.17 and 1.97 eV) are found to be in good agreement with the experimental optical band gaps (2.2, 2.0 eV and 2.4, 2.1 eV for Cs3Bi2I9 and MA(3)Bi(2)I(9), respectively) estimated for solution-processed films. There is an error cancelation in the DFT calculated band gap similar to that for lead perovskites. However, fully relativistic DFT calculations indicate that the size of the spin orbit coupling (SOC) error cancelation for bismuth perovskite (0.5 eV) is less than for lead perovskite (1 eV), and other factors are therefore also important. Band structure calculations show high effective masses of the charge carriers along the c-axis but on the other hand lower electron effective mass in the a-b planes, revealing the interesting possibility for a directional charge transport. Calculations of dielectric constants, absorption coefficients, carrier effective masses, and exciton binding energies emphasize the fundamental differences between the lead and bismuth iodide perovskites and clarify the reasons behind the lower power conversion efficiency of bismuth iodide perovskite solar cells. Also the calculations show that the orientational disorder of the MA dipoles in the lattice has meaningful impacts on the near valence and conduction band edge of the electronic structure.

Subject headings and genre

NATURVETENSKAP Kemi Fysikalisk kemi hsv//swe
NATURAL SCIENCES Chemical Sciences Physical Chemistry hsv//eng
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik

Added entries (persons, corporate bodies, meetings, titles ...)

Johansson, Malin B.Uppsala universitet,Fysikalisk kemi(Swepub:uu)maljo942 (author)
Zhu, HuiminUppsala universitet,Fysikalisk kemi(Swepub:uu)huizh444 (author)
Broqvist, PeterUppsala universitet,Strukturkemi(Swepub:uu)petbr908 (author)
Edvinsson, TomasUppsala universitet,Fasta tillståndets fysik(Swepub:uu)tomaedvi (author)
Boschloo, GerritUppsala universitet,Fysikalisk kemi(Swepub:uu)gerrbosc (author)
Johansson, Erik M. J.Uppsala universitet,Fysikalisk kemi(Swepub:uu)erjoh367 (author)
Uppsala universitetFysikalisk kemi (creator_code:org_t)

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In:The Journal of Physical Chemistry C: American Chemical Society (ACS)120, s. 29039-290461932-74471932-7455

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