相关论文: Unveiling the dopant segregation effect at hematit…

In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…

We construct an effective Hamiltonian of interacting bosons, based on scattered radiation off vibrational modes of designed molecular architectures. Making use of the infinite yet countable set of spatial modes representing the scattering…

Chemical functionalization of graphene modifies the local electron density of the carbon atoms and hence electron transport. Measuring these changes allows for a closer understanding of the chemical interaction and the influence of…

Titanate nanotubes (TNT) with different sodium contents have been synthesised using a hydrothermal approach and a swift and highly controllable post-washing processes. The influence of the sodium/proton replacement on the structural and…

In most of the realistic ab initio and model calculations which have appeared on the emission of light from Si nanocrystals, the role of surface oxygen has been usually ignored, underestimated or completely ruled out. We investigate…

Supercapacitors have recently gained popularity as possible energy storage systems due to their high cycling ability and increased power density. However, one of the major drawbacks of supercapacitors is that they have a low energy density,…

Silicon quantum dots are nanomaterials that are attractive candidates for photovoltaic applications. Doping of these materials creates p-n junctions and is important for solar cells. In this work, we present a first-principles study of the…

We have demonstrated the effect of hydrostatic pressure on magnetic and transport properties, and thermal transport properties in electron-doped manganites CaMn$_{1-x}$Sb$_{x}$O$_{3}$. The substitution of Sb$^{5+}$ ion for Mn $^{4+}$site of…

Doping in transition metal dichalcogenide (TMD) monolayers provides a powerful method to precisely tailor their electronic, optical, and catalytic properties for advanced technological applications, including optoelectronics, catalysis, and…

Quantum dot sensitized solar cells are among the new generations of solar cells that have attracted much attention. Theoretical and simulation studies have predicted high efficiency for these cells so that in the future, these cells could…

Complex doping schemes in RE$_3$Al$_5$O$_{12}$ (RE=rare earth element) garnet compounds have recently led to pronounced improvements in scintillator performance. Specifically, by admixing lutetium and yttrium aluminate garnets with gallium…

The determining factor of the bulk properties of doped Si is the column rather than the row in the periodic table from which the dopants are drawn. It is unknown whether the basic properties of dopants at surfaces and interfaces, steadily…

Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…

A thorough understanding of pattern selection is necessary for the control of solidification structures, which are dissipative structures created by irreversible processes. In this paper, we simulate solidification evolution with different…

We model boron and nitrogen doped/codoped monolayer graphene to study its stability, interaction energy, electronic and thermal properties using density functional theory. It is found that a doped graphene sheet with non-bonded B or N atoms…

Advanced hydrogen lithography techniques and low-temperature epitaxial overgrowth enable patterning of highly phosphorus-doped silicon (Si:P) monolayers (ML) with atomic precision. This approach to device fabrication has made Si:P monolayer…

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 present here results of our first principles studies of the sulfur doping effects on the electronic and geometric structures of graphitic carbon nitride (g-C3N4). Using the Ab initio thermodynamics approach combined with some kinetic…

Graphene conductive properties have been long exploited in the field of organic photovoltaics and optoelectronics by the scientific community worldwide. We engineered and characterized a hybrid biointerface in which graphene is coupled with…

We demonstrate that blending fluorinated molecules in PEDOT:PSS hole transport layers (HTL) induces charge transfers which impact on both charge extraction and photogeneration within organic photovoltaic (OPV) devices. OPVs fabricated with…