Copper Thiocyanate and Copper Selenocyanate Hole Transport Layers: Determination of Band Offsets with Silicon and Hybrid Perovskites from First Principles
Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)KAUST Solar Center (KSC)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2019-08-15Embargo End Date
2020-01-01Permanent link to this record
http://hdl.handle.net/10754/656729
Metadata
Show full item recordAbstract
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.201900328Sponsors
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 KAUSTPublisher
Wiley-VCH Verlaginfo@wiley-vch.deAdditional Links
https://onlinelibrary.wiley.com/doi/abs/10.1002/pssr.201900328ae974a485f413a2113503eed53cd6c53
10.1002/pssr.201900328