Few-Layer PdSe2 Sheets: Promising Thermoelectric Materials Driven by High Valley Convergence

Minglei Sun, Jyh-Pin Chou, Lihong Shi, Junfeng Gao, Alice Hu, Wencheng Tang, Gang Zhang

Research output: Contribution to journalArticle

36 Citations (Scopus)

Abstract

Herein, we report a comprehensive study on the structural and electronic properties of bulk, monolayer, and multilayer PdSe2 sheets. First, we present a benchmark study on the structural properties of bulk PdSe2 by using 13 commonly used density functional theory (DFT) functionals. Unexpectedly, the most commonly used van der Waals (vdW)-correction methods, including DFT-D2, optB88, and vdW-DF2, fail to provide accurate predictions of lattice parameters compared to experimental data (relative error > 15%). On the other hand, the PBE-TS series functionals provide significantly improved prediction with a relative error of
Original languageEnglish
Pages (from-to)5971-5979
Number of pages9
JournalACS Omega
Volume3
Issue number6
DOIs
Publication statusPublished - 2018 Jun 30

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