Related papers: Understanding the Interface Dipole of Copper Phtha…
Engineering the electronic structure of organics through interface manipulation, particularly the interface dipole and the barriers to charge carrier injection, is of essential importance to improved organic devices. This requires the…
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…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
We apply high-throughput DFT calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to extract physically meaningful correlations between the adsorption-induced work function modifications and the…
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…
Exciton and polaron pair dissociation is a key functional aspect of photovoltaic devices. To improve upon the current state of interfacial transport models, we augment the existing classical models of dielectric interfaces by incorporating…
Organic semiconductors are attractive building blocks for electronic devices due to their low cost and flexibility. Furthermore, heterostructures with type-II band alignments can efficiently separate photogenerated charges via a charge…
We investigate the properties of the liquid-vapor interface in the shifted Stockmayer fluid using molecular dynamics simulations in the canonical ensemble. We study the role of the dipole moment strength and the degree of asymmmetry on…
Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT) based methods…
The interface formation between copper phthalocyanine (CuPc) and two representative metal substrates, i.e., Au and Co, was investigated by the combination of ultraviolet photoelectron spectroscopy and inverse photoelectron spectroscopy. The…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
The rapid development of modern energy applications drives an urgent need to enhance the dielectric strength of energy storage dielectrics for higher power density. Interface design is a promising strategy to regulate the crucial charge…
Dirac energy-dispersions are responsible of the extraordinary transport properties of graphene. This motivated the quest for engineering such energy dispersions also in photonics, where they have been predicted to lead to many exciting…
Understanding and controlling the energy level alignment at interfaces between lead halide perovskites and electron transport layers is crucial for optimizing charge extraction by minimizing recombination losses in high-efficiency…
Ambipolar transport has been realised in blends of the molecular hole conductor Cu-phthalocyanine (CuPc) and the electron conducting fullerene C60. Charge carrier mobilities and the occupied electronic levels have been analyzed as a…
The dynamics of spherical particles driven along an interface between two immiscible fluids is investigated asymptotically. Under the assumptions of a pinned three-phase contact line and very different viscosities of the two fluids, a…
The role of interface states and dielectric mismatch is studied in ultrathin P-doped silicon-on-insulator (SOI) films with thickness of the device layer ($H_{SOI}$) varying from 30 to 8 nm and dopant concentration ($n_{D}$) ranging from…
Capillary interactions have emerged as a tool for the directed assembly of particles adsorbed at fluid-fluid interfaces, and play a role in controlling the mechanical properties of emulsions and foams. In this paper, following Davies et al.…
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…
Phthalocyanines in combination with C$_{60}$ are benchmark materials for organic solar cells. Here we have studied the morphology and electronic properties of co-deposited mixtures (blends) of these materials forming a bulk heterojunction…