Related papers: Model for Triplet State Engineering in Organic Lig…
Building on advances in topological photonics and computational optimization, we inversedesign a periodic dielectric structure surrounding a chain of interacting qubits, emulating an extended, dimerized Su-Schrieffer-Heeger (SSH) excitonic…
Using mean-field theory, we determine the electronic phase diagram of undoped AB-stacked bilayer graphene in the presence of a transverse electric field. In addition to multiple competing electronic instabilities characterized by excitonic…
The requirement for large bulk resistivity in topological insulators has led to the design of complex ternary and quaternary phases with balanced donor and acceptor levels. A common feature of the optimized phases is that they lie close to…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
We investigate the ground state properties of an equal mixture of two species of bosons in its Mott-insulator phase at a filling factor two per site. We identify one type of spin triplet-singlet transition through the competition of ground…
The two-state molecular orbital model of the one-dimensional phenyl-based semiconductors is applied to poly(p-phenylene vinylene). The energies of the low-lying excited states are calculated using the density matrix renormalization group…
We study the superconducting instabilities of singlet and triplet pairing in a two-dimensional Hubbard model on the basis of the third-order perturbation theory (TOPT). We investigate the effect of the vertex correction that is given by…
The recombination of electron-hole pairs injected in extended conjugated systems is modeled as a multi-pathway vibron-driven relaxation in monoexcited state-space. The computed triplet-to-singlet ratio of exciton formation times $r =…
As several photovoltaic materials experimentally approach the Shockley-Queisser limit, there has been a growing interest in unconventional materials and approaches with the potential to cross this efficiency barrier. One such candidate is…
The scattering and recombination processes between two triplet excitons in conjugated polymers are investigated by using a nonadiabatic evolution method, based on an extended Su-Schrieffer-Heeger model including interchain interactions. Due…
Since it has been shown that the silicon trimer has a highly multi-reference character, accurate multi-reference configuration interaction calculations are performed to elucidate its electronic manifold. Emphasis is given to the long range…
Two-electron states bound to donors in silicon are important for both two qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multi-electron exchange and…
It is well known that the ambient environment can dramatically renormalize the quasiparticle gap and exciton binding energies in low-dimensional materials, but the effect of the environment on the energy splitting of the spin-singlet and…
Engineering a low singlet-triplet energy gap ({\Delta}EST) is necessary for efficient reverse intersystem crossing (rISC) in delayed fluorescence (DF) organic semiconductors, but results in a small radiative rate that limits performance in…
The symmetrized density matrix renormalization group approach is applied within the extended Hubbard-Peierls model (with parameters U/t, V/t, and bond alternation \delta) to study the ordering of the lowest one-photon (1^{1}B^{-}_u) and…
Non-fullerene acceptors (NFAs) have enabled power conversion efficiencies exceeding 19% in organic solar cells (OSCs). However, the open-circuit voltage of OSCs remains low relative to their optical gap due to excessive non-radiative…
The symmetry of the superconducting order parameter, or simply the ``gap'', provides certain constraints on the actual mechanism that gives rise to pairing and ultimately to superconductivity. In this work we show how superconducting phases…
The use of a thin mixed layer consisting of an inert diluent material and a light emitting material between the hole-transport layer and electron-transport layer of organic light-emitting diodes leads to an increase in the external quantum…
We have calculated several low-lying Charge Transfer (CT) excited-state energies for four non-covalently bound dyads composed of a sulfonated-ZnPc coupled to C60. Our results show that the di- and tri-sulfonated systems yield a CT state as…
The structure of the low-energy electronic states in layered cobaltates is considered starting from the Mott insulating limit. We argue that the coherent part of the wave-functions and the Fermi-surface topology at low doping are strongly…