TY  - JOUR
A1  - Breternitz, Joachim
A1  - Lehmann, Frederike
A1  - Barnett, Sarah A.
A1  - Nowell, Harriott
A1  - Schorr, Susan
T1  - Role of the Iodide-methylammonium interaction in the ferroelectricity of CH3NH3PbI3
JF  - Angewandte Chemie - international edition
N2  - Excellent conversion efficiencies of over 20% and facile cell production have placed hybrid perovskites at the forefront of novel solar cell materials, with CH3NH3PbI3 being an archetypal compound. The question why CH3NH3PbI3 has such extraordinary characteristics, particularly a very efficient power conversion from absorbed light to electrical power, is hotly debated, with ferroelectricity being a promising candidate. This does, however, require the crystal structure to be non-centrosymmetric and we herein present crystallographic evidence as to how the symmetry breaking occurs on a crystallographic and, therefore, long-range level. Although the molecular cation CH3NH3+ is intrinsically polar, it is heavily disordered and this cannot be the sole reason for the ferroelectricity. We show that it, nonetheless, plays an important role, as it distorts the neighboring iodide positions from their centrosymmetric positions.
Y1  - 2019
VL  - 59
IS  - 1
PB  - John Wiley & Sons, Inc.
CY  - New Jersey
ER  - 
TY  - JOUR
A1  - Breternitz, Joachim
A1  - Schorr, Susan
T1  - Symmetry relations in wurtzite nitrides and oxide nitrides and the curious case of Pmc2(1)
JF  - Acta crystallographica / International Union of Crystallography. Section A, Foundations and advances
N2  - Binary III-V nitrides such as AlN, GaN and InN in the wurtzite-type structure have long been considered as potent semiconducting materials because of their optoelectronic properties, amongst others. With rising concerns over the utilization of scarce elements, a replacement of the trivalent cations by others in ternary and multinary nitrides has led to the development of different variants of nitrides and oxide nitrides crystallizing in lower-symmetry variants of wurtzite. This work presents the symmetry relationships between these structural types specific to nitrides and oxide nitrides and updates some prior work on this matter. The non-existence of compounds crystallizing in Pmc2(1), formally the highest subgroup of the wurtzite type fulfilling Pauling's rules for 1:1:2 stoichiometries, has been puzzling scientists for a while; a rationalization is given, from a crystallographic basis, of why this space group is unlikely to be adopted.
KW  - group-subgroup relationships
KW  - nitride materials
KW  - wurtzite type
Y1  - 2021
U6  - https://doi.org/10.1107/S2053273320015971
SN  - 2053-2733
VL  - 77
IS  - 3
SP  - 208
EP  - 216
PB  - Blackwell
CY  - Oxford [u.a.]
ER  - 
TY  - JOUR
A1  - Wang, Zhenyu
A1  - Fritsch, Daniel
A1  - Berendts, Stefan
A1  - Lerch, Martin
A1  - Breternitz, Joachim
A1  - Schorr, Susan
T1  - Elucidation of the reaction mechanism for the synthesis of ZnGeN2 through Zn2GeO4 ammonolysis
JF  - Chemical science / RSC, Royal Society of Chemistry
N2  - Ternary II-IV-N-2 materials have been considered as a promising class of materials that combine photovoltaic performance with earth-abundance and low toxicity. When switching from binary III-V materials to ternary II-IV-N-2 materials, further structural complexity is added to the system that may influence its optoelectronic properties. Herein, we present a systematic study of the reaction of Zn2GeO4 with NH3 that produces zinc germanium oxide nitrides, and ultimately approach stoichiometric ZnGeN2, using a combination of chemical analyses, X-ray powder diffraction and DFT calculations. Elucidating the reaction mechanism as being dominated by Zn and O extrusion at the later reaction stages, we give an insight into studying structure-property relationships in this emerging class of materials.
Y1  - 2021
U6  - https://doi.org/10.1039/d1sc00328c
SN  - 2041-6539
VL  - 12
IS  - 24
SP  - 8493
EP  - 8500
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  -