ポリ (ニッケルエチレンテトラチオラート) とその類型:高性能ドーピングフリー熱電気ポリマーの理論的予測

Wen Shi¹, Gang Wu¹, Kedar Hippalgaonkar^2,3

¹Institute of High Performance Computing, Agency for Science, Technology and Research , 1 Fusionopolis Way, #16-16 Connexis , Singapore 138632 , Republic of Singapore.

Journal of the American Chemical Society

|October 3, 2018

まとめ

ドーピングのない導電性ポリマーは,固有の金属特性と高熱電気性能を示します. この画期的な発見は従来の理解に挑戦し先進的な熱電気材料への道を切り開きました

科学分野:

材料科学
凝縮物質物理学
ポリマー化学

背景:

伝統的な熱電気材料は,高性能を達成するためにドーピングを必要とします.
導電性ポリマーは通常半導体であり,導電性を高めるためにドーピングが必要である.

研究の目的:

高熱電気性能のためのドーピングのない線形脊髄伝導ポリマーを調査する.
これらの材料の内在的な金属の行動と高熱電力の要因の共存を探求する.

主な方法:

密度関数理論 (DFT) の計算を用いた.
4つの結晶型π-d結合過渡金属の協調ポリマー:ポリ (Ni-C2S4),ポリ (Ni-C2Se4),ポリ (Pd-C2S4) とポリ (Pt-C2S4) を研究した.

主要な成果:

4つのポリマーすべては,密度の高い分子間硫黄/セレニウム相互作用により,本質的に金属的振る舞いを示した.
適度なキャリア濃度 (10^19−10^21 cm−3) と導電性 (10^3−10^4 S cm−1) を達成した.
ポリ (Ni-C2S4),ポリ (Ni-C2Se4),およびポリ (Pd-C2S4) は高電力因数 (~10^3 μW m^-2 K^-2) を示した.

結論:

固有の金属的行動と高熱電力の要因は,ドーピングのない導電ポリマーで共存することができます.
これらの発見は,高性能の熱電気ポリマーのドーピングの必要性を疑問視しています.
先進的な熱電学的用途のための新しい材料を提示します.

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