First principles calculation of thermoelectric parameters of Monolayer- and Bilayer-Graphene and Heterostructures of Graphene and h-BN

27th IUPAP Conference on Computational Physics

物理学;计算机科学

D'Souza, Ransell^1 ; Mukherjee, Sugata^1

S.N. Bose National Centre for Basic Sciences, Salt Lake, Kolkata

700098, India^1

关键词: Band structure calculation;    Bilayer Graphene;    Boltzmann transport theory;    Electrical conductivity;    First principles;    First-principles calculation;    Thermoelectric parameters;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/759/1/012040/pdf
DOI  :  10.1088/1742-6596/759/1/012040

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Electrical conductivity and Seebeck coefficient were calculated using Boltzmann transport theory based on first-principles bandstructure calculations for the monolayer- and bilayer-graphene. We also present calculations of the thermoelectric parameters of Graphene/h- BN/Graphene sandwiched heterostructures. These results will be discussed in the light of existing experimental data.