Br doping-induced evolution of the electronic band structure in dimorphic and hexagonal SnSe2 thermoelectric materials

Se Jun Kim, Minsu Heo, Sang Il Kim, Hyunjin Park, Jeong Yeon Kim, Won Seon Seo, Hyun Sik Kim

Research output: Contribution to journalArticlepeer-review

Abstract

SnSe2 with its layered structure is a promising thermoelectric material with intrinsically low lattice thermal conductivity. However, its poor electronic transport properties have motivated extensive doping studies. Br doping effectively improves the power factor and converts the dimorphic SnSe2 to a fully hexagonal structure. To understand the mechanisms underlying the power factor improvement of Br-doped SnSe2, the electronic band parameters of Br-doped dimorphic and hexagonal SnSe2 should be evaluated separately. Using the single parabolic band model, we estimate the intrinsic mobility and effective mass of the Br-doped dimorphic and hexagonal SnSe2. While Br doping significantly improves the mobility of dimorphic SnSe2 (with the dominant hexagonal phase), it results in a combination of band convergence and band flattening in fully hexagonal SnSe2. Br-doped dimorphic SnSe2 is predicted to exhibit higher thermoelectric performance (zT ∼0.23 at 300 K) than Br-doped fully hexagonal SnSe2 (zT ∼0.19 at 300 K).

Original languageEnglish
Pages (from-to)7081-7087
Number of pages7
JournalRSC Advances
Volume14
Issue number10
DOIs
StatePublished - 27 Feb 2024

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