Revisiting thiophosphate Pb3P2S8: a multifunctional material combining a nonlinear optical response and photocurrent response

• DOI: 10.1039/d1cp03624f
• Publication Date: 2021-09-30T15:25:23Z
• Authors: Bingheng Ji; Elizabeth Guderjahn; Kui Wu; Tajamul Hussain Syed; Wei Wei; Bingbing Zhang; Jian Wang
• Keywords: Photocurrent

Pb3P2S8 was structurally characterized three decades ago with a second harmonic generation response. In this work, revisited to investigate its electronic structure via DFT calculations and optical properties by UV-vis measurements, tests, laser damage threshold photocurrent measurements. is constructed [PbS7] polyhedra [PS4] tetrahedra, which supported crystal orbital Hamilton population (COHP) calculations. The electron localization function (ELF) simulations revealed the dominantly covalent ionic bonding nature of P-S interactions Pb-S interactions, respectively, both are strongly polarized. an indirect n-type semiconductor 1.8 eV 2.4(1) eV, obtained from respectively. non-type-I phase matching material good balance (SHG) (LDT) 3.5 × AGS 2.6 AGS, respectively (SHG based on 38-50 μm particle size sample). exhibits intriguing response 45 μA cm-2 under light irradiation. new multifunctional combining nonlinear