Electronic and Thermoelectric Transport Properties of CaAgP from First Principles,The Journal of Physical Chemistry C

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Electronic and Thermoelectric Transport Properties of CaAgP from First Principles
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-06-05 , DOI: 10.1021/acs.jpcc.3c00695
Rakshanda Dhawan ₁ , Vikrant Chaudhary ₂ , Tashi Nautiyal ₁ , Jeroen van den Brink ₃ , Hem C. Kandpal ₂

Affiliation

Recent experimental and theoretical progress on semiconducting CaAgP prompted us to investigate in detail the electrical and thermal transport properties of this hexagonal pnictide, using first-principles calculations based on the density functional theory. In contrast to using a standard generalized gradient approximation, employing a hybrid Heyd–Scuseria–Ernzerhof functional yields its semiconducting nature, in agreement with the experimental observation with a bandgap of ∼0.15 eV. The narrow band gap semiconductor CaAgP, which under negative (chemical) pressure has been shown to turn into a nodal-line semimetal, is found to be dynamically stable, with a gapped electronic band structure when a hybrid functional is used. This is in an attractive range for applications in thermoelectric devices, and we have determined the lattice and electronic conductivity as a function of doping, which indeed predicts a promising thermoelectric performance, particularly for p-doped CaAgP.

中文翻译：

基于第一性原理的 CaAgP 的电子和热电传输特性

最近关于半导体 CaAgP 的实验和理论进展促使我们使用基于密度泛函理论的第一性原理计算详细研究这种六方 pnictide 的电和热传输特性。与使用标准广义梯度近似相反，采用混合 Heyd-Scuseria-Ernzerhof 泛函产生其半导体性质，与带隙为~0.15 eV 的实验观察结果一致。已证明在负（化学）压力下变成节点线半金属的窄带隙半导体 CaAgP 被发现是动态稳定的，当使用混合功能时具有带隙电子带结构。这对于热电设备的应用来说是一个有吸引力的范围，

更新日期：2023-06-05

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