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dc.contributor.authorJi, Bingheng
dc.contributor.authorGuderjahn, Elizabeth
dc.contributor.authorWu, Kui
dc.contributor.authorSyed, Tajamul Hussain
dc.contributor.authorWei, Wei
dc.contributor.authorZhang, Bingbing
dc.contributor.authorWang, Jian
dc.identifier.citationJi, B., Guderjahn, E., Wu, K., Syed, T. H., Wei, W., Zhang, B., & Wang, J. (2021). Revisiting thiophosphate $Pb_3P_2S_8$: A multifunctional material combining a nonlinear optical response and photocurrent response. Physical Chemistry Chemical Physics, 23(41), 23696-23702. doi:10.1039/d1cp03624fen_US
dc.descriptionClick on the DOI link to access the article (may not be free).en_US
dc.description.abstract$Pb_3P_2S_8$ was structurally characterized three decades ago with a second harmonic generation response. In this work, $Pb_3P_2S_8$ was revisited to investigate its electronic structure via DFT calculations and optical properties by UV-vis measurements, second harmonic generation tests, laser damage threshold tests, and photocurrent measurements. $Pb_3P_2S_8$ is constructed by $[PbS_7]$ polyhedra and $[PS_4]$ tetrahedra, which was supported by crystal orbital Hamilton population (COHP) calculations. The electron localization function (ELF) simulations revealed the dominantly covalent and ionic bonding nature of P–S interactions and Pb–S interactions, respectively, both of which are strongly polarized. $Pb_3P_2S_8$ is an indirect n-type semiconductor of 1.8 eV and 2.4(1) eV, which are obtained from DFT calculations and UV-vis measurements, respectively. $Pb_3P_2S_8$ is a non-type-I phase matching material with a good balance of second harmonic generation (SHG) and laser damage threshold (LDT) of 3.5 × AGS and 2.6 × AGS, respectively (SHG based on 38–50 μm particle size sample). $Pb_3P_2S_8$ exhibits an intriguing photocurrent response of 45 μA cm−2 under light irradiation. $Pb_3P_2S_8$ is a new multifunctional material combining a nonlinear optical response and photocurrent response.en_US
dc.description.sponsorshipThis research is supported by start-up funds from Wichita State University. Dr Wei would like to acknowledge the supports by the ACS Petroleum Research Fund (PRF #59716-DNI10) and National Science Foundation Kansas EPSCoR Research Infrastructure Improvement Program Track-1:(RII Track-1): OIA-1656006.en_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.ispartofseriesPhysical Chemistry Chemical Physics;Vol 23, Iss 41
dc.subjectDensity functional theoryen_US
dc.subjectElectronic structureen_US
dc.subjectHarmonic analysisen_US
dc.subjectHarmonic generationen_US
dc.titleRevisiting thiophosphate $Pb_3P_2S_8$: A multifunctional material combining a nonlinear optical response and photocurrent responseen_US
dc.rights.holder© Royal Society of Chemistry 2021en_US

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