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Heterostructures composed of transition metal dichalcogenides (TMDCs) and organic molecules have been extensively explored for optoelectronic devices. To maximize their application potential, it is essential to investigate the electronic…
Charge redistribution at high-Tc superconductor interfaces and grain boundaries on the one hand is problematic for technological application. On the other hand, it gives rise to a great perspective for tailoring the local electronic states.…
To identify reliable molecular design principles for energy level tuning in donor/acceptor conjugated polymers (CPs), we studied the governing factors by means of ab initio calculations based on density-functional theory (DFT). We…
A prototypical organic photovoltaic material is a heterojunction composed of the blend of regioregular poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C$_{61}$-butyric acid methyl ester (PCBM). Microscopic understanding of the energy…
Combined diverse two-dimensional (2D) materials for semiconductor interfaces are attractive for electrically controllable carrier confinement to enable excellent electrostatic control. We investigated the transport characteristic in…
The electronic wavefunctions of an atom or molecule are affected by its interactions with its environment. These interactions dictate electronic and optical processes at interfaces, and is especially relevant in the case of thin film…
Solution-processed, lead halide-based perovskite solar cells have overcome important challenges over the recent years, offering low-cost and high solar power conversion efficiencies. However, they still undergo unoptimized light collection…
Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups and central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally and…
We evaluate the microscopically relevant parameters for electrical transport of hybrid superconductor-semiconductor interfaces. In contrast to the commonly used geometrically constricted metallic systems, we focus on materials with…
Metal/semiconductor interfaces govern the operation of semiconductor devices through the formation of charge injection barriers that can be controlled by tuning the metal work function. However, the controlling ability is typically limited…
Panchromatic absorbing materials are widely regarded as a key strategy for enhancing solar energy utilization and photocurrent generation. However, in artificial molecular systems, broadening the absorption spectrum is often accompanied by…
In perovskite solar cells (PSCs) energy levels alignment and charge extraction at the interfaces are the essential factors directly affecting the device performance. In this work, we present a modified interface between all-inorganic…
We report the creation and characterization of a molecular-scale negative differential conductance (NDC) device by assembling a triangular trimer of 4,5,9,10-tetrabromo-1,3,6,8-tetraazapyrene (TBTAP) molecules on a superconducting Pb(111)…
The vibrational landscape of adsorbed molecules is central to understanding surface interactions at the atomic scale, influencing phenomena from catalysis to molecular electronics. Recent advances in atomic-scale tip-enhanced Raman…
Organic - inorganic heterostructures (HS) combine the strong light absorption and exciton generation capabilities of organic molecules with the unique excitonic properties of layered transition metal dichalcogenides (TMDs), where the…
Charge transport properties in organic semiconductors are determined by two kinds of microscopic disorders, namely energetic disorder related to the distribution of localized states and the spatial disorder related to the morphological…
Inserting molecular monolayers within metal / semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as…
In organic solar cells, photogenerated singlet excitons form charge transfer (CT) complexes, which subsequently split into free charge carriers. Here, we consider the contributions of excess energy and molecular quadrupole moments to the…
Stacking monolayer semiconductors into heterostructures allows for control of their optical and electronic properties, offering advantages for nanoscale electronics, optoelectronics, and photonics. Specifically, adding a thin spacer between…
Topological superconductors (TSCs), with the capability to host Majorana bound states that can lead to non-Abelian statistics and application in quantum computation, have been one of the most intensively studied topics in condensed matter…