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Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…
Understanding of degradation mechanisms in polymer:fullerene bulk-heterojunctions on the microscopic level aimed at improving their intrinsic stability is crucial for the breakthrough of organic photovoltaics. These materials are vulnerable…
The processability and optoelectronic properties of organic semiconductors can be tuned and manipulated via chemical design. The substitution of the alkyl side chains by oligoethers has recently been successful for applications such as…
Consecutive topological phase transitions (TPTs) between strongly correlated electronic phases that differ simultaneously in symmetry breaking and topological order are of fundamental interest in condensed matter physics, yet are rarely…
Conjugated polymer-based organic electrochemical transistors (OECTs) are being studied for applications ranging from biochemical sensing to neural interfaces. While new conjugated polymers are being developed that can interface digital…
We consider the coupling between an external electric field and dissociated ions embedded in anisotropic polarizable media such as block copolymers. We argue that the presence of such ions can induce strong morphological changes and even…
Controllable topological phase transitions are appealing as they allow for tunable single particle electronic properties. Here, by using state-of-the-art manybody perturbation theory techniques, we show that the topological $Z_2$ phase…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
Conjugated polymers can be reversibly doped by electrochemical means. This doping introduces new sub-bandgap optical absorption bands in the polymer while decreasing the bandgap absorption. To study this behavior, we have prepared an…
We report the development of redox-active conjugated polymers with potential application to electrochemical energy storage. Side chain engineering enables processing of the polymer electrodes from solution, stability in aqueous electrolytes…
MoTe$_2$ is an exfoliable transition metal dichalcogenide (TMD) which crystallizes in three symmetries, the semiconducting trigonal-prismatic $2H-$phase, the semimetallic $1T^{\prime}$ monoclinic phase, and the semimetallic orthorhombic…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
Kinetic of a reversible structural transition between insulating (2H) and metallic (1T') phases in a monolayer MoTe2 due to an electrostatic doping is studied using first-principle calculations. The driving force for the structural…
Poly(ethylene oxide)-$\textit{b}$-poly(butylmethacrylate) (PEO-$\textit{b}$-PBMA) copolymers have recently been identified as excellent building blocks for the synthesis of hierarchical nanoporous materials. Nevertheless, while experiments…
Ultrathin polymer-graphene heterostructures are promising materials for next generation optoelectronic and photovoltaic technologies, while the influence of the polymer's structural variation on interfacial charge transfer remains unclear.…
WTe$_2$ is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. Here we demonstrate two non-monotonic changes in the electronic structure of WTe$_2$ upon…
Considering the density-density correlation function of a concentrated polymer solution with multicomponent solvent we find a phase transition due to the heterogeneity of excluded volume constant. This new phase transition implies a strong…
Combining graphene with other novel layered materials is a possible way for engineering the band structure of charge carriers. Strong spin-orbit coupling in BiTeX compounds and the recent fabrication of a single layer of BiTeI points…
TiPO$_4$ shows interesting structural and magnetic properties as temperature and pressure are varied, such as a spin-Peierls phase transition and the development of incommensurate modulations of the lattice. Recently, high pressure…
The lithium transport mechanism in ternary polymer electrolytes, consisting of PEO/LiTFSI and various fractions of the ionic liquid N-methyl-N-propylpyrrolidinium bis(trifluoromethane)sulfonimide, are investigated by means of MD…