Optimal design and quantum limit for second harmonic generation in semiconductor heterostructures

The optimal design for infrared second harmonic generation (SHG) is determined for a GaAs-based quantum device using a recently developed genetic approach. Both compositional parameters and electric field are simultaneously optimized, and the quantum limit for SHG, set by the trade-off between large dipole moments (favouring electron delocalization) and large overlaps (favouring electron localization), is determined. Optimal devices are generally obtained with an asymmetric double quantum well shape with narrow barriers and a graded region sideways to the largest well. An electric field is not found to lead to improved SHG if compositional parameters are optimized.Comment: 5 pages, 2 figures embedded. To apper in J. App. Phys. (Jan 2nd, 2001

Multiscale in modelling and validation for solar photovoltaics

Photovoltaics is amongst the most important technologies for renewable energy sources, and plays a key role in the development of a society with a smaller environmental footprint. Key parameters for solar cells are their energy conversion efficiency, their operating lifetime, and the cost of the energy obtained from a photovoltaic system compared to other sources. The optimization of these aspects involves the exploitation of new materials and development of novel solar cell concepts and designs. Both theoretical modeling and characterization of such devices require a comprehensive view including all scales from the atomic to the macroscopic and industrial scale. The different length scales of the electronic and optical degrees of freedoms specifically lead to an intrinsic need for multiscale simulation, which is accentuated in many advanced photovoltaics concepts including nanostructured regions. Therefore, multiscale modeling has found particular interest in the photovoltaics community, as a tool to advance the field beyond its current limits. In this article, we review the field of multiscale techniques applied to photovoltaics, and we discuss opportunities and remaining challenges

The Large Scale Conformational Change of the Human DPP III–Substrate Prefers the “Closed” Form

Human dipeptidyl peptidase III (DPP III) is a two domain metallo-peptidase from the M49 family. The wide interdomain cleft and broad substrate specificity suggest that this enzyme could experience significant conformational change. Long (>100 ns) molecular dynamics (MD) simulations of DPP III revealed large range conformational changes of the protein, suggesting the <i>pre-existing equilibrium</i> model for a substrate binding. The binding free energy calculations revealed tighter binding of the preferred synthetic substrate Arg–Arg–2–naphtylamide to the “closed” than to the “open” DPP III conformation. Our assumption that Asp372 plays a crucial role in the large scale interdomain closure was proved by the MD simulations of the Asp372Ala variant. During the same simulation time, the variant remained more “open” than the wild type protein. Apparently, Ala was not as efficient as Asp in establishing the interdomain interactions. According to the MM–PBSA calculations, the electrostatic component of the free energy of solvation turned out to be higher for the “closed” protein than for its less compact form. However, the gain in entropy due to water released from the interdomain cleft nicely balanced this negative effect

A Three- Dimensional Quantitative Structure Activity Relationship (3D-QSAR) Model for Predicting the Enantioselectivity for Candida Antarctica Lipase B

Computational techniques involving molecular modeling coupled with multivariate statistical analysis were used to evaluate and predict quantitatively the enantioselectivity of lipase B from Candida antarctica (CALB). In order to allow the mathematical and statistical processing of the experimental data largely available in the literature (namely enantiomeric ratio E), a novel class of GRID-based molecular descriptors was developed (differential molecular interaction fields or DMIFs). These descriptors proved to be efficient in providing the structural information needed for computing the regression model. Multivariate statistical methods based on PLS (partial least square \u2013 projection to latent structures), were used for the analysis of data available from the literature and for the construction of the first three-dimensional quanititative structure-activity relationship (3D-QSAR) model able to predict the enantioselectivity of CALB. Our results indicate that the model is statisticall

Visible Spectrum Quantum Light Sources Based on In_<i>x</i>Ga_1–<i>x</i>N/GaN Quantum Dots

We present a method for designing quantum light sources, emitting in the visible band, using wurtzite In_<i>x</i>Ga_1–<i>x</i>N quantum dots (QDs) in a GaN matrix. This system is significantly more versatile than previously proposed arsenide- and phosphide-based QDs, having a tuning range exceeding 1 eV. The quantum mechanical configuration interaction method, capturing the fermionic nature of electrons and associated quantum effects explicitly, is used to find shapes and compositions of dots to maximize the excitonic dipole matrix element and optimize the biexciton binding energy. These results provide QD morphologies tailored for either bright single-photon emission or entangled-photon-pair emission at any given wavelength in the visible spectrum