Related papers: A First-Principles Study of Thiol Ligated CdSe Nan…
Superconductivity (SC) in so-called "unconventional superconductors" is nearly always found in the vicinity of another ordered state, such as antiferromagnetism, charge density wave (CDW), or stripe order. This suggests a fundamental…
Boron monolayers, also known as borophene, have recently attracted interest due to their electronic properties, e.g. the facility to form various allotropes with interesting properties. In this work, we investigate the adsorption process of…
Optimizing the photovoltaic efficiency of dye-sensitized solar cells (DSSC) based on staggered gap heterojunctions requires a detailed understanding of sub-band gap transitions in the visible from the dye directly to the substrate's…
We study the optical properties of hydrogen passivated silicon, germanium and mixed Ge/Si core/shell quantum dots (QDs) using high accuracy Density Functional Theory (DFT) and time-dependent DFT (TDFT). We employ the hybrid DFT functional…
The unique electrical and optical properties of emerging two-dimensional transition metal dichal-cogenides (TMDs) present compelling advantages over conventional semiconductors, including Si, Ge, and GaAs. Nevertheless, realising the full…
It is often assumed that the hydrogen atoms in the thiol groups of a benzene-1,4-dithiol dissociate when Au-benzene-1,4-dithiol-Au junctions are formed. We demonstrate, by stability and transport properties calculations, that this…
We use density functional theory (DFT) calculations to investigate structural models consisting of anatase TiO2(101) slabs covered by reduced overlayers formed by (101) crystallographic shear planes (CSPs). Ab initio thermodynamics supports…
The surface ligands on colloidal nanocrystals (NCs) play an important role in the performance of NCs based optoelectronic devices such as photovoltaic cells, photodetectors and light emitting diodes (LEDs). On one hand, the NC emission…
We study experimentally time-resolved emission of CdSe quantum dots in an environment with a controlled local density of states (LDOS). The decay rate is measured versus frequency and as a function of distance to a mirror. We observe a…
Quantum dots (QDs), embedded in supercapacitors (S-C) cells exhibited capacitance amplification that peaked at certain QD concentration. More than 2.5 peak amplification was demonstrated with cyclic voltammetry (C-V) at a scan rate of 0.1…
Transition metal dichalcogenides (TMDs) show great promise as absorber materials in high-specific-power (i.e. high-power-per-weight) solar cells, due to their high optical absorption, desirable band gaps, and self-passivated surfaces.…
Colloidal two-dimensional lead chalcogenide nanocrystals represent an intriguing new class of materials that push the boundaries of quantum confinement by combining a crystal thickness down to the monolayer with confinement in the lateral…
In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that…
The demand for high-efficiency photovoltaic systems necessitates innovations that transcend the efficiency limitations of single-junction solar cells. This study investigates a tandem photovoltaic architecture comprising a top-cell with a…
Coating and reflecting thin films for energy harvesting purposes are interesting topics in both theoretical and experimental research. The thin film could help to enhance the absorption of the system via its specific optical properties…
We calculate the optical properties of a series of passivated non-stoichiometric CdSe clusters using two first-principles approaches: time-dependent density functional theory within the local density approximation, and by solving the…
We investigate the effect of the excluded volume of surfactant ligands on the shape of incipient quantum dots (QDs) to which they are attached. We consider a model in which ligands are represented by hard-sphere particles that are bound to…
State-of-the-art first principles calculations based on density functional theory were performed on CH_3(CH_2)_{n-1}S-Au(111) systems. We show that the adsorption site of methylthiolate at low coverage on the Au(111) surface is the fcc…
We explore CdTe fractional monolayer quantum dots (QDs) in a ZnCdSe host matrix for potential application in an intermediate band solar cell device. Careful consideration has been taken during the initiation of the growth process of QDs by…
In this paper we investigate the effect of Cd doping at ultra-low concentrations in SnO$_2$ both experimentally, by measuring the temperature dependence of the electric quadrupole hyperfine interactions with time-differential perturbed…