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 language | English |
|---|---|
| Pages (from-to) | 5971-5979 |
| Number of pages | 9 |
| Journal | ACS Omega |
| Volume | 3 |
| Issue number | 6 |
| DOIs | |
| Publication status | Published - 2018 Jun 30 |
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Sun, M., Chou, J-P., Shi, L., Gao, J., Hu, A., Tang, W., & Zhang, G. (2018). Few-Layer PdSe2 Sheets: Promising Thermoelectric Materials Driven by High Valley Convergence. ACS Omega, 3(6), 5971-5979. https://doi.org/10.1021/acsomega.8b00485