Related papers: Unveiling the dopant segregation effect at hematit…
Shifting the Fermi energy in solids by doping, defect formation or gating generally results in changes in the charge density distribution, which reflect the ability of the bonding pattern in solids to adjust to such external perturbations.…
The interfacial properties of Y0.6Pr0.4Ba2Cu3O7/La2/3Ca1/3MnO3 superlattices have been studied by resonant soft x-rays and diffuse scattered neutrons. Linearly polarized X-ray absorption at Cu L3 -edge reveals dramatic interfacial changes…
Exciton dissociation at heterojunctions in photovoltaic devices is not completely understood despite being fundamentally necessary to generate electrical current. One of the fundamental issues for ab initio calculations is that hybrid…
The systematic trends in structural and electronic properties of perylene diimide (PDI) derived dye molecules have been investigated by DFT calculations based on projector augmented wave (PAW) method including gradient corrected…
Here, we focus on induced degradation and spatial inhomogeneity of organic photovoltaic devices under different environmental conditions, uncoupled from the influence of a hole-transport (HT) layer. During testing of devices comprising the…
Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether…
The electronic structure of interfaces between YBa$_2$Cu$_3$O$_6$ and SrTiO$_3$ is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA+U). We find a metallic state in cuprate/titanate…
In this work, we present a systematic DFT investigation of the interaction between B-doped graphene and four selected metals: Mg and Zn, relevant for next-generation metal-ion batteries, and Cu and Pt, important for single-atom catalysis.…
This study delves into the effects of doping Spiro-OMeTAD, a widely employed hole transport material (HTM) in perovskite solar cells, with three distinct impurities: lithium bis(trifluoromethanesulfonyl)imide (Li-TFSI), FK209, and…
The electron doping of undoped high-$T_c$ cuprates via the transfer of charge from manganites (or other oxides) using heterostructure geometries is here theoretically discussed. This possibility is mainly addressed via a detailed analysis…
Recent transport measurements on thin graphite films grown on SiC show large coherence lengths and anomalous integer quantum Hall effects expected for isolated graphene sheets. This is the case eventhough the layer-substrate epitaxy of…
In this work, we study the cobalt radical interface obtained by depositing a monolayer of a derivative of the Blatter radical on polycrystalline cobalt. By examining the occupied and unoccupied states at the interface, using soft X-ray…
Currently, Sb$_2$Se$_3$ thin films receive considerable research interest as a solar cell absorber material. When completed into a device stack, the major bottleneck for further device improvement is the open circuit voltage, which is the…
Recently, significant progress in the development of III-V/Si dual-junction solar cells has been achieved. This not only boosts the efficiency of Si-based photovoltaic solar cells, but also offers the possibility of highly efficient green…
Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…
The InSb/CdTe heterojunction structure, characterized by low effective mass and high electron mobility, exhibits interfacial energy band bending, leading to the Rashba spin-orbit coupling effect and nonreciprocal transport, which makes its…
High-density structures of sub-surface phosphorus dopants in silicon continue to garner interest as a silicon-based quantum computer platform, however, a much-needed confirmation of their dopant arrangement has been lacking. In this work,…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
Perovskite solar cells have achieved a substantial breakthrough via advanced interface engineerings. Reports have emphasized that combining the hybrid perovskites with Lewis base and graphene improve the performance; the underlying…
Graphene is thought to be a promising materials for many applications. However, pristine graphene is not suitable for most electrochemical devices, where defect engineering is crucial for its performance. We demonstrate how boron doping of…