Coulomb binding energy is reduced when a few-molecule integer charge transfer complex (ICTC) is formed.
}}, author = {{Dong, Chuan-Ding and Schumacher, Stefan}}, issn = {{2050-7526}}, journal = {{Journal of Materials Chemistry C}}, keywords = {{Materials Chemistry, General Chemistry}}, number = {{34}}, pages = {{11929--11935}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Molecular doping in few-molecule polymer-dopant complexes shows reduced Coulomb binding}}}, doi = {{10.1039/d0tc02185g}}, volume = {{8}}, year = {{2020}}, } @article{20582, author = {{Berger, Bernd and Schmidt, Daniel and Ma, Xuekai and Schumacher, Stefan and Schneider, Christian and Höfling, Sven and Assmann, Marc}}, journal = {{Physical Review B}}, number = {{24}}, pages = {{245309}}, publisher = {{American Physical Society}}, title = {{{Formation dynamics of exciton-polariton vortices created by nonresonant annular pumping}}}, doi = {{10.1103/PhysRevB.101.245309}}, volume = {{101}}, year = {{2020}}, } @article{40443, author = {{Pukrop, Matthias and Schumacher, Stefan}}, issn = {{2470-0045}}, journal = {{Physical Review E}}, number = {{1}}, publisher = {{American Physical Society (APS)}}, title = {{{Externally controlled Lotka-Volterra dynamics in a linearly polarized polariton fluid}}}, doi = {{10.1103/physreve.101.012207}}, volume = {{101}}, year = {{2020}}, } @article{19190, abstract = {{Polarons in dielectric crystals play a crucial role for applications in integrated electronics and optoelectronics. In this work, we use density-functional theory and Green's function methods to explore the microscopic structure and spectroscopic signatures of electron polarons in lithium niobate (LiNbO3). Total-energy calculations and the comparison of calculated electron paramagnetic resonance data with available measurements reveal the formation of bound polarons at Nb_Li antisite defects with a quasi-Jahn-Teller distorted, tilted configuration. The defect-formation energies further indicate that (bi)polarons may form not only at Nb_Li antisites but also at structures where the antisite Nb atom moves into a neighboring empty oxygen octahedron. Based on these structure models, and on the calculated charge-transition levels and potential-energy barriers, we propose two mechanisms for the optical and thermal splitting of bipolarons, which provide a natural explanation for the reported two-path recombination of bipolarons. Optical-response calculations based on the Bethe-Salpeter equation, in combination with available experimental data and new measurements of the optical absorption spectrum, further corroborate the geometries proposed here for free and defect-bound (bi)polarons.}}, author = {{Schmidt, Falko and Kozub, Agnieszka L. and Biktagirov, Timur and Eigner, Christof and Silberhorn, Christine and Schindlmayr, Arno and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{2643-1564}}, journal = {{Physical Review Research}}, number = {{4}}, publisher = {{American Physical Society}}, title = {{{Free and defect-bound (bi)polarons in LiNbO3: Atomic structure and spectroscopic signatures from ab initio calculations}}}, doi = {{10.1103/PhysRevResearch.2.043002}}, volume = {{2}}, year = {{2020}}, } @article{17066, author = {{Aldahhak, Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias, Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej}}, issn = {{1932-7447}}, journal = {{The Journal of Physical Chemistry C}}, number = {{124}}, pages = {{6090--6102}}, title = {{{Toward Efficient Toxic-Gas Detectors: Exploring Molecular Interactions of Sarin and Dimethyl Methylphosphonate with Metal-Centered Phthalocyanine Structures}}}, doi = {{10.1021/acs.jpcc.9b11116}}, year = {{2020}}, } @article{17069, author = {{Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{2643-1564}}, journal = {{Physical Review Research}}, number = {{2}}, title = {{{Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}}}, doi = {{10.1103/physrevresearch.2.022024}}, volume = {{2}}, year = {{2020}}, } @article{19194, author = {{Biktagirov, Timur and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{2643-1564}}, journal = {{Physical Review Research}}, title = {{{Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits}}}, doi = {{10.1103/physrevresearch.2.022024}}, year = {{2020}}, } @article{19193, author = {{Niederhausen, Jens and MacQueen, Rowan W. and Lips, Klaus and Aldahhak, Hazem and Schmidt, Wolf Gero and Gerstmann, Uwe}}, issn = {{0743-7463}}, journal = {{Langmuir}}, pages = {{9099--9113}}, title = {{{Tetracene Ultrathin Film Growth on Hydrogen-Passivated Silicon}}}, doi = {{10.1021/acs.langmuir.0c01154}}, year = {{2020}}, } @article{19654, author = {{Krenz, Marvin and Gerstmann, Uwe and Schmidt, Wolf Gero}}, issn = {{2470-1343}}, journal = {{ACS Omega}}, pages = {{24057--24063}}, title = {{{Photochemical Ring Opening of Oxirane Modeled by Constrained Density Functional Theory}}}, doi = {{10.1021/acsomega.0c03483}}, year = {{2020}}, } @article{22883, author = {{Zuo, R and Song, X and Meier, Torsten and Yang, W}}, issn = {{1742-6588}}, journal = {{Journal of Physics: Conference Series}}, number = {{8}}, title = {{{Carrier-wave population transfer in semiconductors}}}, doi = {{10.1088/1742-6596/1412/8/082005}}, volume = {{1412}}, year = {{2020}}, } @article{40438, abstract = {{EPR spectroscopy reveals the universality class and dynamic effects of the [NH4][Zn(HCOO)3] hybrid formate framework.
}}, author = {{Navickas, Marius and Giriūnas, Laisvydas and Kalendra, Vidmantas and Biktagirov, Timur and Gerstmann, Uwe and Schmidt, Wolf Gero and Mączka, Mirosław and Pöppl, Andreas and Banys, Jūras and Šimėnas, Mantas}}, issn = {{1463-9076}}, journal = {{Physical Chemistry Chemical Physics}}, pages = {{8513--8521}}, title = {{{Electron paramagnetic resonance study of ferroelectric phase transition and dynamic effects in a Mn2+ doped [NH4][Zn(HCOO)3] hybrid formate framework}}}, doi = {{10.1039/d0cp01612h}}, volume = {{22}}, year = {{2020}}, } @article{19189, abstract = {{Density-functional theory calculations of (TiO2)n clusters (n = 1–5) in the gas phase and adsorbed on pristine graphene as well as graphene quantum dots are presented. The cluster adsorption is found to be dominated by van der Waals forces. The electronic structure and in particular the excitation energies of the bare clusters and the TiO2/graphene composites are found to vary largely in dependence on the size of the respective constituents. This holds in particular for the energy and the spatial localization of the highest occupied and lowest unoccupied molecular orbitals. In addition to a substantial gap narrowing, a pronounced separation of photoexcited electrons and holes is predicted in some instances. This is expected to prolong the lifetime of photoexcited carriers. Altogether, TiO2/graphene composites are predicted to be promising photocatalysts with improved electronic and photocatalytic properties compared to bulk TiO2.}}, author = {{Badalov, Sabuhi and Wilhelm, René and Schmidt, Wolf Gero}}, issn = {{0192-8651}}, journal = {{Journal of Computational Chemistry}}, pages = {{1921--1930}}, publisher = {{Willey}}, title = {{{Photocatalytic properties of graphene‐supported titania clusters from density‐functional theory}}}, doi = {{10.1002/jcc.26363}}, year = {{2020}}, } @article{20773, abstract = {{