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Structural, Electronic and Optical Properties in Earth-Abundant Photovoltaic Absorber of Cu2ZnSnS4 and Cu2ZnSnSe4 from DFT calculations

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F14%3A00219409" target="_blank" >RIV/68407700:21220/14:00219409 - isvavai.cz</a>

  • Alternative codes found

    RIV/49777513:23640/14:43920815

  • Result on the web

    —

  • DOI - Digital Object Identifier

    —

Alternative languages

  • Result language

    angličtina

  • Original language name

    Structural, Electronic and Optical Properties in Earth-Abundant Photovoltaic Absorber of Cu2ZnSnS4 and Cu2ZnSnSe4 from DFT calculations

  • Original language description

    DFT analyses of band structure dispersion and of contribution of different anionic sub-groups to the studied electronic structure together with the anisotropy of optical functions were performed for the two promising solar cell crystals Cu2ZnSnS4 and Cu2ZnSnSe4. We have applied the state-of-the-art full potential linear augmented plane wave (FPLAPW) method in a scalar relativistic version. Exchange and correlation potential were introduced within a framework of the local density approximation (LDA) andgradient approximation (GGA). We show that Cu2ZnSnS4 as well as Cu2ZnSnSe4 crystals possess a direct energy band gap situated around the center of the BZ. Careful analysis of the total density of states together with the partial contribution of the particular orbital were performed for evaluations of contribution of corresponding bonds to the origin of the chemical bonds. Role of replacing of S by Se is analyzed in the details for the electronic density of states with respect to the natu

  • Czech name

    —

  • Czech description

    —

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CG - Electrochemistry

  • OECD FORD branch

    —

Result continuities

  • Project

    <a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>

  • Continuities

    S - Specificky vyzkum na vysokych skolach

Others

  • Publication year

    2014

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE

  • ISSN

    1452-3981

  • e-ISSN

    —

  • Volume of the periodical

    9

  • Issue of the periodical within the volume

    2

  • Country of publishing house

    RS - THE REPUBLIC OF SERBIA

  • Number of pages

    20

  • Pages from-to

    955-974

  • UT code for WoS article

    000330024200037

  • EID of the result in the Scopus database

    —

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