TY - JOUR
T1 - Few-Layer PdSe2 Sheets: Promising Thermoelectric Materials Driven by High Valley Convergence
AU - Sun, Minglei
AU - Chou, Jyh-Pin
AU - Shi, Lihong
AU - Gao, Junfeng
AU - Hu, Alice
AU - Tang, Wencheng
AU - Zhang, Gang
PY - 2018/6/30
Y1 - 2018/6/30
N2 - 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
AB - 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
U2 - 10.1021/acsomega.8b00485
DO - 10.1021/acsomega.8b00485
M3 - Article
VL - 3
SP - 5971
EP - 5979
JO - ACS Omega
JF - ACS Omega
SN - 2470-1343
IS - 6
ER -