Properties of the ferroelectric visible light absorbing semiconductors: Sn2P2S6 and Sn2P2Se6

Li, Yuwei; Singh, David J.

doi:10.1103/PhysRevMaterials.1.075402

Properties of the ferroelectric visible light absorbing semiconductors: ${Sn}_{2} P_{2} S_{6}$ and ${Sn}_{2} P_{2} {Se}_{6}$

Journal Article · Tue Dec 05 00:00:00 EST 2017 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.1.075402· OSTI ID:1411147

Li, Yuwei ^[1]; Singh, David J. ^[2]

Univ. of Missouri, Columbia, MO (United States); University of Missouri
Univ. of Missouri, Columbia, MO (United States)

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photoexcited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn₂P₂S₆ and Sn₂P₂Se₆ using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption, and transport.We find indirect band gaps of 2.20 eV and 1.55 eV, respectively, and favorable band structures for carrier transport, including both holes and electrons. Strong absorption is found above the direct gaps of 2.43 eV and 1.76 eV. Furthermore these compounds may serve as useful model systems for understanding photovoltaic effects in ferroelectric semiconductors.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0001299; SC0014607

OSTI ID:: 1411147

Alternate ID(s):: OSTI ID: 1411271

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 7 Vol. 1; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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