Ultralow Thermal Conductivity in Halogen-Doped PbSnS2 with Optimized Thermoelectric Properties - Details

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Here,　we　investigate　PbSnS2,　a　wide　band　gap　(1.13 eV)　compound,　as　a　promising　thermoelectric　material　for　power　generation.　Single　crystal　X-ray　diffraction　analysis　reveals　its　2D-layered　structure,　akin　to　the　GeSe　structure　type,　with　Pb　and　Sn　atoms　sharing　the　same　crystallographic　site.　The　polycrystalline　PbSnS2　exhibits　an　intrinsically　ultralow　lattice　thermal　conductivity　(κlat)　of　0.37 W　m−1　K−1　at　573 K.　However,　the　low　carrier　concentration　(n)　leads　to　suboptimal　electrical　conductivity　(σ),　capping　the　ZT　value　at　0.1.　Accordingly,　the　halogen　elements　(Cl,　Br,　and　I)　are　employed　as　the　n-type　dopants　to　improve　the　n.　The　DFT　results　indicate　a　significant　weakening　of　Pb/Sn─S　bonds　upon　halogen-doping,　contributing　to　the　observed　reduction　in　κlat.　Our　analysis　indicates　the　activation　of　multiconduction　band　transport　driven　by　halogen　substitution.　The　PbSnS1.96Br0.04　has　a　high　power　factor　of　five　times　that　of　intrinsic　PbSnS2.　Halogen-doping　weakens　the　Pb/Sn─S　bonds　and　enhances　the　phonon　scattering,　leading　to　an　ultralow　κlat　of　0.29 W　m−1　K−1　at　873 K　for　PbSnS1.96Br0.04.　Consequently,　PbSnS1.96Br0.04　achieved　a　maximum　ZT　value　of　0.82　at　873　K.　©　2025　Wiley-VCH　GmbH.

Keyword：

Halogen-doping PbSnS2 Single crystal Thermoelectricity Ultralow thermal conductivity

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[ 1 ] [Chen Z.]Key Laboratory of Advanced Materials Technologies, International (HongKong Macao and Taiwan) Joint Laboratory on Advanced Materials Technologies, College of Materials Science and Engineering, Fuzhou University, Fujian, Fuzhou, 350108, China
[ 2 ] [Ming H.]Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fujian, Fuzhou, 350108, China
[ 3 ] [Li Z.]Department of Materials Science and Engineering, Northwestern University, Evanston, 60208, IL, United States
[ 4 ] [Girard S.N.]Department of Chemistry, University of Wisconsin-Whitewater, 800 W. Main Street, Whitewater, 53190, WI, United States
[ 5 ] [Morris C.D.]Department of Chemistry, Northwestern University, Evanston, 60208, IL, United States
[ 6 ] [Guo W.]Key Laboratory of Advanced Materials Technologies, International (HongKong Macao and Taiwan) Joint Laboratory on Advanced Materials Technologies, College of Materials Science and Engineering, Fuzhou University, Fujian, Fuzhou, 350108, China
[ 7 ] [Wu M.]Key Laboratory of Advanced Materials Technologies, International (HongKong Macao and Taiwan) Joint Laboratory on Advanced Materials Technologies, College of Materials Science and Engineering, Fuzhou University, Fujian, Fuzhou, 350108, China
[ 8 ] [Yu Y.]Key Laboratory of Advanced Materials Technologies, International (HongKong Macao and Taiwan) Joint Laboratory on Advanced Materials Technologies, College of Materials Science and Engineering, Fuzhou University, Fujian, Fuzhou, 350108, China
[ 9 ] [Yu Y.]Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fujian, Fuzhou, 350108, China
[ 10 ] [Wolverton C.]Department of Materials Science and Engineering, Northwestern University, Evanston, 60208, IL, United States
[ 11 ] [Luo Z.-Z.]Key Laboratory of Advanced Materials Technologies, International (HongKong Macao and Taiwan) Joint Laboratory on Advanced Materials Technologies, College of Materials Science and Engineering, Fuzhou University, Fujian, Fuzhou, 350108, China
[ 12 ] [Luo Z.-Z.]Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fujian, Fuzhou, 350108, China
[ 13 ] [Luo Z.-Z.]State Key Laboratory of Photocatalysis on Energy and Environment, Fuzhou University, Fuzhou, 350116, China
[ 14 ] [Zou Z.]Key Laboratory of Advanced Materials Technologies, International (HongKong Macao and Taiwan) Joint Laboratory on Advanced Materials Technologies, College of Materials Science and Engineering, Fuzhou University, Fujian, Fuzhou, 350108, China
[ 15 ] [Zou Z.]Fujian Science & Technology Innovation Laboratory for Optoelectronic Information of China, Fujian, Fuzhou, 350108, China
[ 16 ] [Zou Z.]Eco-materials and Renewable Energy Research Center, College of Engineering and Applied Sciences, Nanjing University, Nanjing, 210093, China
[ 17 ] [Zou Z.]National Laboratory of Solid State Microstructures, Nanjing University, Nanjing, 210093, China
[ 18 ] [Kanatzidis M.G.]Department of Chemistry, Northwestern University, Evanston, 60208, IL, United States

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Angewandte Chemie - International Edition

ISSN： 1433-7851

Year： 2025

1 6 . 1 0 0

JCR@2023

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