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Virtual screening can accelerate drug discovery by identifying promising candidates for experimental evaluation. Machine learning is a powerful method for screening, as it can learn complex structure-property relationships from experimental…
All electronic, optoelectronic or photovoltaic applications of silicon depend on controlling majority charge carriers via doping with impurity atoms. Nanoscale silicon is omnipresent in fundamental research (quantum dots, nanowires) but…
Taking into account the electron-rich and visible light response of thiophene, first-principles calculations have been carried out to explore the photocatalytic activity of donor-acceptor polymers incorporating thiophene and boron. The…
Epitaxial semiconductor-superconductor hybrid materials are an excellent basis for studying mesoscopic and topological superconductivity, as the semiconductor inherits a hard superconducting gap while retaining tunable carrier density.…
To search for high-efficiency narrow-band donor materials to improve the short-circuit current density ($J_{sc}$) of organic solar cells, a series of small molecules based in Bodipy-Triphenylamine were characterized using density functional…
Efficient charge-carrier injection from air-stable electrodes into organic semiconductors (OSCs) is essential for fabricating solution-processed organic optoelectronic devices under ambient conditions. Today, this is typically achieved by…
Infrared and Raman spectra of the three chiral molecular conductors (EDT-TTF-OX)_2AsF_6, comprising two salts based on enantiopure EDT-TTF-OX donor molecules and one based on their racemic mixture, have been measured as a function of…
Organic/inorganic donor-acceptor interfaces are gaining growing attention in organic photovoltaic applications as each component of the interface offers unique attributes. Here we use hybrid-density functional theory to examine the…
Diketopyrrolopyrroles are a popular class of electron-withdrawing unit in optoelectronic materials. When combined with electron donating side-chain functional groups such as thiophenes, they form a very broad class of donor-acceptor…
Metal-organic frameworks (MOFs) stand as one of the most promising materials for the development of advanced technologies owing to their unique combination of properties. The conventional synthesis of MOFs involves a direct reaction of the…
We present an extensive molecular dynamics (MD) simulation study of poly(ethylene oxide) (PEO) based densely cross-linked polymers, focussing on structural properties as well as the systems dynamics in the presence of lithium salt.…
We study the plasmonic properties of coupled noble-metal nanochains in the case of different number of coupled chains and doping by different transition-metal (TM) atoms within the time-dependent density-functional theory (TDDFT) approach.…
The electric field control of functional properties is a crucial goal in oxide-based electronics. Non-volatile switching between different resistivity or magnetic states in an oxide channel can be achieved through charge accumulation or…
Curved polycyclic aromatic hydrocarbons (PAHs) exhibit distinctive geometric and electronic structures, rendering them highly promising in addressing issues of solubility and air stability, which are faced for large linear arene…
Heavily doped semiconductors have emerged as tunable low-loss plasmonic materials at mid-infrared frequencies. In this article we investigate nonlinear optical phenomena associated with high concentration of free electrons. We use a…
MXenes, a family of 2D transition metal compounds, have emerged as promising materials due to their unique electronic properties and tunable surface chemistry. However, the translation of these nanoscale properties into macroscopic devices…
The behavior of spin diffusion in doped semiconductors is shown to be qualitatively different than in undoped (intrinsic) ones. Whereas a spin packet in an intrinsic semiconductor must be a multiple-band disturbance, involving inhomogeneous…
Superconducting layered transition metal dichalcogenides (TMDs) stand out among other superconductors due to the tunable nature of the superconducting transition, coexistence with other collective electronic excitations (charge density…
We performed third-order electrical conductivity measurements on the organic conductor $\alpha$-(BEDT-TTF)$_2$I$_3$ using an ac bridge technique sensitive to nonlinear signals. Third-order conductance $G_3$ is clearly observed even at low…
"Secondary doping" in poly(3,4-ethylenedioxy-thiophene):poly(styrenesulfonate) (PEDOT:PSS) is quite effective and a frequently used method for the conductivity enhancement. This simple approach, the addition of co-solvents to the PEDOT:PSS…