Atomistic Simulations of Electronic and Optical Properties of Semiconductor Nanostructures

Korkusiński, Marek

doi:10.1007/978-3-319-18633-7_5

Cited by 2 publications

(3 citation statements)

References 199 publications

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“…Details of calculation of this element in the tight-binding basis are given in Ref. 43. Utilizing the elements D ip we now define the interband polarization operator…”

Section: Optical Spectramentioning

confidence: 99%

“…In order to be able to use the computational tools developed here not only for the present study of single quantum dots but more generally quantum dot arrays in nanowires, which eventually requires the calculation of systems with millions of atoms, we have completely refactored the toolkit QNANO [32,33,43,49]. We have parallelized the central parts using MPI so that calculations can be performed on hundreds of cores on highperformance computers.…”

Section: E Numerical Implementationmentioning

confidence: 99%

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Atomistic theory of electronic and optical properties of InAsP/InP nanowire quantum dots

2020

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We present here an atomistic theory of the electronic and optical properties of hexagonal InAsP quantum dots in InP nanowires in the wurtzite phase. These self-assembled quantum dots are unique in that their heights, shapes, and diameters are well known. Using a combined valenceforce-field, tight-binding, and configuration-interaction approach we perform atomistic calculations of single-particle states and excitonic, biexcitonic and trion complexes as well as emission spectra as a function of the quantum dot height, diameter and As versus P concentration. The atomistic tight-binding parameters for InAs and InP in the wurtzite crystal phase were obtained by ab initio methods corrected by empirical band gaps. The low energy electron and hole states form electronic shells similar to parabolic or cylindrical quantum confinement, only weakly affected by hexagonal symmetry and As fluctuations. The relative alignment of the emission lines from excitons, trions and biexcitons agrees with that for InAs/InP dots in the zincblende phase in that biexcitons and positive trions are only weakly bound. The random distribution of As atoms leads to dot-to-dot fluctuations of a few meV for the single-particle states and the spectral lines. Due to the high symmetry of hexagonal InAsP nanowire quantum dots the exciton fine structure splitting is found to be small, of the order a few µeV with significant random fluctuations in accordance with experiments.

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“…Details of calculation of this element in the tight-binding basis are given in Ref. 43. Utilizing the elements D ip we now define the interband polarization operator…”

Section: Optical Spectramentioning

confidence: 99%

Section: E Numerical Implementationmentioning

confidence: 99%

Atomistic theory of electronic and optical properties of InAsP/InP nanowire quantum dots

2020

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“…In Ref. 41, we developed a method to simulate their electronic and optical properties using our atomistic computational toolkit QNANO [5,34,41,54] suitable for large-scale parallelized million-atom calculations on a computer cluster.…”

Section: Theorymentioning

confidence: 99%

Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory

Cygorek,

Otten,

Korkusinski

et al. 2020

Preprint

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Atomistic Simulations of Electronic and Optical Properties of Semiconductor Nanostructures

Cited by 2 publications

References 199 publications

Atomistic theory of electronic and optical properties of InAsP/InP nanowire quantum dots

Atomistic theory of electronic and optical properties of InAsP/InP nanowire quantum dots

Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory

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