期刊论文

Liu, JH;Wu, D

英文

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

1463-9076

2023

25

28

19082-19090

10.1039/d3cp01403g

National Natural Science Foundation of China [12204066]; Natural Science Foundation of Hunan Province [2022JJ50149, 2021JJ40558, 2018JJ3106]; Scientific Research Project of Hunan Provincial Education Department [21A0570, 22C0627]; Key Laboratory of Hengyang [202150083482]; cultivation project of Hunan Institute of Technology [2022HY002]

本校为通讯机构

By using density functional theory calculations combined with the nonequilibrium Green's function method and machine learning, we systematically studied the thermoelectric properties of four kinds of porous graphene nanosheets (PGNS) before and after nitrogen doping. The results show that the thermoelectric performance of porous graphene nanosheets along the armchair or zigzag chiral direction is improved due to the dramatically enhanced power factor caused by nitrogen doping. The calculated ZT values of nitrogen-doped porous graphene nanosheets are boosted by about one order of magnitude comp...