相关论文: Molecularly Resolved Electronic Landscapes of Diff…
To improve transistor density and electronic performance, next-generation semiconductor devices are adopting three-dimensional architectures and feature sizes down to the few-nm regime, which require atomic-scale metrology to identify and…
The adsorption of functional molecules on insulator surfaces is of great importance to molecular electronics. We present a systematical investigation of geometric and electronic properties of PTCDA and C60 on KBr(001) using DFT and…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…
Interfacial thermal transport is a critical bottleneck in nanoscale systems, where heat dissipation and energy efficiency are strongly modulated by molecular ordering at solid-liquid boundaries. Here, using atomistic simulations of…
Perovskite solar cells (PSCs) are the fastest-growing photovoltaic (PV) technology in the solar cell community and have reached an efficiency close to that of commercial silicon (Si) solar cells. The organic-inorganic halide perovskite…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
We report an ultra long range energy transfer in a layered donor:spacer:acceptor structures, which consist of the typical organic photovoltaic material system of P3HT as the donor and PCBM as the acceptor. By varying the thicknesses of…
Understanding how nanocluster cocatalysts modify the electronic structure of III-nitride surfaces is central to the rational design of efficient photocatalytic interfaces. Here, we establish design principles for nanocluster cocatalysts on…
Organic phototransistors (OPTs), compared to traditional inorganic counterparts, have attracted a great deal of interest because of their inherent flexibility, light-weight, easy and low-cost fabrication, and are considered as potential…
Topological photonics provides a robust and flexible platform for controlling light, enabling functionalities such as backscattering-immune edge transport and slow-light propagation. In this work, we design and characterize photonic…
Surfaces are at the frontier of every known solid. They provide versatile supports for functional nanostructures and mediate essential physicochemical processes. Being intimately related with 2D materials, interfaces and atomically thin…
Electro-optic modulation is a key function for data communication. Given the vast amount of data handled, understanding the intricate physics and trade-offs of modulators on-chip allows revealing performance regimes not explored yet. Here…
The physical properties of ultrathin NaCl overlayers on the stepped Cu(311) surface have been characterized using scanning tunneling microscopy (STM) and spectroscopy, and density functional calculations. Simulations of STM images and…
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…
The electronic and the structural properties of two dimensional van der Waals metal/semiconductor heterostructures have been investigated through first-principles calculations. We have considered the recently synthesized borophene [Science…
The photovoltaic reciprocity theory relates the electroluminescence spectrum of a solar cell under applied bias to the external photovoltaic quantum efficiency of the device as measured at short circuit conditions. Its derivation is based…
To obtain significant increases in the Power Conversion Efficiency (PCE) of solar cells, future cell research and development should be based on the concomitant improvement of multiple material properties, rather than on the…
A long-standing limitation of semiconductor neutron detectors is the lack of a scalable solution to make large area instruments. Neutron detectors are used in a wide range of applications, including the nuclear industry, safeguarding…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
Surface photovoltage (SPV) spectroscopy, which is a versatile method to analyze the energetic distribution of electronic defect states at surfaces and interfaces of wide-bandgap semiconductor (hetero-)structures, is applied to comparatively…