Quasi-dimensional models applied to kinetic and exchange energy density functionals

We investigate the behavior of three-dimensional 3D exchange energy functional of density-functional theory in anisotropic systems with two-dimensional 2D character and 1D character. The local density approximation (LDA), the generalized gradient approximation (GGA), and the meta-GGA behave as functions of quantum well width. We use the infinite-barrier model (IBM) for the quantum well. In the first section, we describe the problem of three-dimensional exchange functional, in the second section we introduce the quasi-2D IBM system, in the third section we introduce the quasi-1D IBM system. Using that an exact-exchange functional provides the correct approach to the true two-dimensional limit, we want to show that the 2D limit can be considered as a constraint on approximate functionals. For the 1D limit case we also propose a new functional obtained with methods completely similar to those of 2D limit.

Dimension control of in situ fabricated CsPbClBr2 nanocrystal films toward efficient blue light-emitting diodes

In the field of perovskite light-emitting diodes (PeLEDs), the performance of blue emissive electroluminescence devices lags behind the other counterparts due to the lack of fabrication methodology. Herein, we demonstrate the in situ fabrication of CsPbClBr2 nanocrystal films by using mixed ligands of 2-phenylethanamine bromide (PEABr) and 3,3-diphenylpropylamine bromide (DPPABr). PEABr dominates the formation of quasi-two-dimensional perovskites with small-n domains, while DPPABr induces the formation of large-n domains. Strong blue emission at 470 nm with a photoluminescence quantum yield up to 60% was obtained by mixing the two ligands due to the formation of a narrower quantum-well width distribution. Based on such films, efficient blue PeLEDs with a maximum external quantum efficiency of 8.8% were achieved at 473 nm. Furthermore, we illustrate that the use of dual-ligand with respective tendency of forming small-n and large-n domains is a versatile strategy to achieve narrow quantum-well width distribution for photoluminescence enhancement.

The scattering time of electrons in a GaAs/InGaAs/GaAs quantum well including temperature and exchange-correlation effects

The ratio of the scattering and single-particle relaxation time of a quasi-two-dimensional electron gas (Q2DEG) in a finite lattice-mismatched GaAs/InGaAs/GaAs quantum well was investigate at zero and finite temperatures, taking into account the exchange-correlation effects via a local-field correction with three approximations for the LFC, G = 0, GH, and GGA. We studied the dependence of the surface roughness, roughness-induced piezoelectric, remote and homogenous background charged impurity scattering on the carrier density and quantum well width. In the case of zero temperature and Hubbard local-field correction our results reduced to those of different theoretical calculations. At low density, the exchange-correlation effects depend strongly on the ratio τt/τs. While at high density many-body effects due to exchange and correlation considerably modified the ratio of the scattering and single-particle relaxation time. We found that, for densities and temperatures considered T = 0,3TF in this study, the temperature affected weakly on the time ratio for four scatterings. Furthermore, with the change of quantum well width, the effect of LFC and temperatures act on the ratio τt/τs are negligible for the roughness-induced piezoelectric and remote charged impurity scattering, and are notable for the surface roughness and homogenous background charged impurity scattering.