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    Copper Thiocyanate and Copper Selenocyanate Hole Transport Layers: Determination of Band Offsets with Silicon and Hybrid Perovskites from First Principles

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    Type
    Article
    Authors
    Sajjad, Muhammad
    Singh, Nirpendra cc
    de Bastiani, Michele
    De Wolf, Stefaan cc
    Schwingenschlögl, Udo cc
    KAUST Department
    Computational Physics and Materials Science (CPMS)
    KAUST Solar Center (KSC)
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2019-08-15
    Embargo End Date
    2020-01-01
    Permanent link to this record
    http://hdl.handle.net/10754/656729
    
    Metadata
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    Abstract
    Copper thiocyanate (CuSCN) and copper selenocyanate (CuSeCN) combine a high work function with a high optical transparency. To elucidate their potential as transparent hole selective materials, herein, first-principles calculations of the structural and electronic properties are reported, with special attention to the band offsets with crystalline Si and hybrid perovskites (CH3NH3PbI3, CH3NH3PbBr3, and CHN2H4PbBr3). The structural parameters and electronic band structure are obtained using the Perdew–Burke–Ernzerhof functional, resulting in indirect and direct bandgaps of 2.13 and 1.81 eV for CuSCN and CuSeCN, respectively. The (100) surfaces of the two materials do not feature in-gap states, maintaining the semiconducting nature. Band offsets are determined by the electrostatic potential lineup method using slab calculations. Small valence band offsets of 0.10 eV for CuSCN/Si and 0.08 eV for CuSCN/CH3NH3PbI3 are desirably found, i.e., a promising hole transport layer character of CuSCN for Si and CH3NH3PbI3-based solar cells. Type-II band alignment is obtained for all studied heterojunctions.
    Citation
    Sajjad, M., Singh, N., De Bastiani, M., De Wolf, S., & Schwingenschlögl, U. (2019). Copper Thiocyanate and Copper Selenocyanate Hole Transport Layers: Determination of Band Offsets with Silicon and Hybrid Perovskites from First Principles. Physica Status Solidi (RRL) – Rapid Research Letters, 13(11), 1900328. doi:10.1002/pssr.201900328
    Sponsors
    The research reported in this publication was supported by funding fromthe King Abdullah University of Science and Technology (KAUST). For com-puter time, this research used the resources of the SupercomputingLaboratory at KAUST
    Publisher
    Wiley-VCH Verlaginfo@wiley-vch.de
    Journal
    Physica Status Solidi - Rapid Research Letters
    DOI
    10.1002/pssr.201900328
    Additional Links
    https://onlinelibrary.wiley.com/doi/abs/10.1002/pssr.201900328
    ae974a485f413a2113503eed53cd6c53
    10.1002/pssr.201900328
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; Computational Physics and Materials Science (CPMS); KAUST Solar Center (KSC)

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