TY  - JOUR
A1  - Kar, Manaswita
A1  - Körzdörfer, Thomas
T1  - Computational high throughput screening of inorganic cation based halide perovskites for perovskite only tandem solar cells
JF  - Materials Research Express
N2  - We search for homovalent alternatives for A, B, and X-ions in ABX(3) type inorganic halide perovskites suitable for tandem solar cell applications. We replace the conventional A-site organic cation CH3NH3, by 3 inorganic cations, Cs, K, and Rb, and the B site consists of metals; Cd, Hg, Ge, Pb, and Sn This work is built on our previous high throughput screening of hybrid perovskite materials (Kar et al 2018 J. Chem. Phys. 149, 214701). By performing a systematic screening study using Density Functional Theory (DFT) methods, we found 11 suitable candidates; 2 Cs-based, 3 K-based and 6 Rb-based that are suitable for tandem solar cell applications.
KW  - inorganic perovskites
KW  - tandem solar cells
KW  - density functional theory
Y1  - 2020
U6  - https://doi.org/10.1088/2053-1591/ab8c0d
SN  - 2053-1591
VL  - 7
IS  - 5
SP  - 1
EP  - 10
PB  - IOP Publ. Ltd.
CY  - Bristol
ER  - 
TY  - GEN
A1  - Kar, Manaswita
A1  - Körzdörfer, Thomas
T1  - Computational high throughput screening of inorganic cation based halide perovskites for perovskite only tandem solar cells
T2  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe
N2  - We search for homovalent alternatives for A, B, and X-ions in ABX(3) type inorganic halide perovskites suitable for tandem solar cell applications. We replace the conventional A-site organic cation CH3NH3, by 3 inorganic cations, Cs, K, and Rb, and the B site consists of metals; Cd, Hg, Ge, Pb, and Sn This work is built on our previous high throughput screening of hybrid perovskite materials (Kar et al 2018 J. Chem. Phys. 149, 214701). By performing a systematic screening study using Density Functional Theory (DFT) methods, we found 11 suitable candidates; 2 Cs-based, 3 K-based and 6 Rb-based that are suitable for tandem solar cell applications.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 1438 
KW  - inorganic perovskites
KW  - tandem solar cells
KW  - density functional theory
Y1  - 2020
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-516831
SN  - 1866-8372
IS  - 5
ER  - 
TY  - JOUR
A1  - Heinrich, Benjamin W.
A1  - Ehlert, Christopher
A1  - Hatter, Nino
A1  - Braun, Lukas
A1  - Lotze, Christian
A1  - Saalfrank, Peter
A1  - Franke, Katharina J.
T1  - Control of oxidation and spin state in a single-molecule junction
JF  - ACS nano
N2  - The oxidation and spin state of a metal-organic molecule determine its chemical reactivity and magnetic properties. Here, we demonstrate the reversible control of the oxidation and spin state in a single Fe porphyrin molecule in the force field of the tip of a scanning electron tunneling microscope. Within the regimes of half-integer and integer spin state, we can further track the evolution of the magnetocrystalline anisotropy. Our experimental results are corroborated by density functional theory and wave function theory. This combined analysis allows us to draw a complete picture of the molecular states over a large range of intramolecular deformations.
KW  - porphyrin
KW  - oxidation state
KW  - spin state
KW  - scanning tunneling microscopy
KW  - scanning tunneling spectroscopy
KW  - density functional theory
Y1  - 2018
U6  - https://doi.org/10.1021/acsnano.8b00312
SN  - 1936-0851
SN  - 1936-086X
VL  - 12
IS  - 4
SP  - 3172
EP  - 3177
PB  - American Chemical Society
CY  - Washington
ER  -