GLORIA

GEOMAR Library Ocean Research Information Access

X

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Chemistry/Pharmacy  (2)
Material
Publisher
Person/Organisation
Language
Years
Subjects(RVK)
  • Chemistry/Pharmacy  (2)
RVK
  • 1
    Online Resource
    Online Resource
    Organic Spacers in 2D Perovskites: General Trends and Structure‐Property Relationships from Computational Studies
    Wiley ; 2021
    In:  Helvetica Chimica Acta Vol. 104, No. 4 ( 2021-04)
    Details
    In: Helvetica Chimica Acta, Wiley, Vol. 104, No. 4 ( 2021-04)
    Abstract: Addition of large organic molecules to halide perovskites has been shown to provoke dimensionality reduction and formation of two‐dimensional phases that demonstrate improved long‐term stabilities. Optoelectronic properties of the resulting 2D layered perovskites are strongly influenced by the chemical nature of the additive molecules, which opens immense possibilities for preparation of materials with tailored properties. However, given the huge chemical space of possible organic spacers, a systematic and exhaustive search for optimal compounds is impossible and general structure–property relationships that could guide a rational design are still largely absent. Here, we provide an overview of a series of recent computational studies from our group on different types of spacers. We first develop a simplified universal monovalent cation model to map out approximate structural stability maps as a function of the van der Waals radius and the magnitude of dispersion interactions to monitor the possible emergence of 2D phases. We further provide structural and photophysical insights from classical and first‐principles molecular dynamics simulations and density functional theory calculations on 2D hybrid perovskites based on a wide range of spacers with different chemical nature and varying conformational properties. Our computational predictions are validated through comparison with powder diffraction, conductivity and optical measurements. Such comparative study allows for providing some general structure–property correlations, which can serve as design guidelines in the search for optimal 2D and mixed 2D/3D perovskite photovoltaic materials.
    Type of Medium: Online Resource
    ISSN: 0018-019X , 1522-2675
    URL: Issue
    URL: Article
    DOI: 10.1002/hlca.v104.4
    DOI: 10.1002/hlca.202000232
    RVK:
    VA 4500
    Language: English
    Publisher: Wiley
    Publication Date: 2021
    detail.hit.zdb_id: 74-7
    detail.hit.zdb_id: 1475013-2
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
  • 2
    Online Resource
    Online Resource
    A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr 3
    Wiley ; 2022
    In:  Journal of Computational Chemistry Vol. 43, No. 8 ( 2022-03-30), p. 577-582
    Details
    In: Journal of Computational Chemistry, Wiley, Vol. 43, No. 8 ( 2022-03-30), p. 577-582
    Abstract: Transient absorption spectra (TAS) of lead halide perovskites can provide important insights into the nature of the photoexcited state dynamics of this prototypical class of materials. Here, we perform ground and excited state molecular dynamics (MD) simulations within a restricted open shell Kohn‐Sham (ROKS) approach in order to interpret the characteristic features of the TAS of CsPbBr 3 . Our results reveal that properties such as the finite temperature band gap, the Stokes shift, and therefore, also the TAS are strongly size‐dependent. Our TAS simulations show an early positive red‐shifted feature on the fs scale that can be explained by geometric relaxation in the excited state. As excited‐state processes can crucially affect the electronic properties of this class of photoactive materials, our observations are an important ingredient for further optimization of lead halide based optoelectronic devices.
    Type of Medium: Online Resource
    ISSN: 0192-8651 , 1096-987X
    URL: Issue
    URL: Article
    DOI: 10.1002/jcc.v43.8
    DOI: 10.1002/jcc.26815
    RVK:
    VA 5105
    Language: English
    Publisher: Wiley
    Publication Date: 2022
    detail.hit.zdb_id: 1479181-X
    Location Call Number Limitation Availability
    BibTip Others were also interested in ...
    Online Resource
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...