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Modeling electronic and optical properties of III-V quantum dots-selected recent developments.

ABSTRACT: Electronic properties of selected quantum dot (QD) systems are surveyed based on the multi-band k·p method, which we benchmark by direct comparison to the empirical tight-binding algorithm, and we also discuss the newly developed "linear combination of quantum dot orbitals" method. Furthermore, we focus on two major complexes: First, the role of antimony incorporation in InGaAs/GaAs submonolayer QDs and In_1-xGa_x As_ySb_1-y/GaP QDs, and second, the theory of QD-based quantum cascade lasers and the related prospect of room temperature lasing.

SUBMITTER: Mittelstadt A

PROVIDER: S-EPMC8761749 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature

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Modeling electronic and optical properties of III-V quantum dots-selected recent developments.

Mittelstädt Alexander A Schliwa Andrei A Klenovský Petr P

Light, science & applications 20220117 1

Electronic properties of selected quantum dot (QD) systems are surveyed based on the multi-band k·p method, which we benchmark by direct comparison to the empirical tight-binding algorithm, and we also discuss the newly developed "linear combination of quantum dot orbitals" method. Furthermore, we focus on two major complexes: First, the role of antimony incorporation in InGaAs/GaAs submonolayer QDs and In1-xGax AsySb1-y/GaP QDs, and second, the theor ...[more]

PMID: 35034962

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Project description:Toxic metals present in drinking water pose a serious threat to the environment and human beings when present in abundance. In this work, we investigated the sensing ability of quantum dots (pristine CQDs, boron/nitrogen/sulphur (B/N/S)-doped CQDs, and BNQDs) of various sizes and morphologies (rectangular, circular, and triangular) towards toxic metals such as arsenic (As), cobalt (Co), nickel (Ni), copper (Cu), and lead (Pb) using quantum chemical density functional theory calculations in both gas and water phases. We probed the structural, electronic, and optical properties of the QDs. All the modelled QDs are energetically stable. Frontier molecular orbital analysis predicted that BNQDs are more chemically stable than all other CQDs. UV-vis absorption and Raman spectra analyses helped to understand the optical properties of all the QDs. Further, adsorption studies revealed that triangular pristine CQDs and sulphur-doped CQDs show higher adsorption affinity towards the toxic metals. The magnitude of adsorption energies follows the trend Ni > Pb > As > Cu > Co in most of the QDs. Several pristine and doped CQDs exhibited chemisorption towards the toxic metals, and hence, they can be used as adsorbents. However, a majority of BNQDs showed physisorption towards the metals, and therefore, they can be used as efficient optical sensors compared to CQDs. Further, the sensing ability of the QDs was explored through optical phenomena such as changes in UV-vis absorption spectra and fluorescence after metal adsorption. When compared to pristine CQDs and B/N/S-doped CQDs, metal complexation caused significant changes in the UV-vis absorbance peak intensities in BNQDs along with peak shifts. Moreover, metal interaction with the QDs increased their fluorescence lifetime with the highest values observed in Co-adsorbed triangular H18C46 (152.30 ns), Pb-adsorbed rectangular H15C30S (21.29 ns), and As-adsorbed circular B27N27H18 (2.99 μs) among pristine CQDs, B/N/S-doped CQDs, and BNQDs, respectively. Overall, we believe that our first-of-its-kind computational prediction of the optical sensing ability of tailor-made zero-dimensional systems such as QDs will be a great aid for experimentalists in designing novel and rapid optical probes to detect toxic metals in drinking water.

Dataset Information

Modeling electronic and optical properties of III-V quantum dots-selected recent developments.

Publications

Modeling electronic and optical properties of III-V quantum dots-selected recent developments.

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