论文标题
令人印象深刻的电子运输$ _2 $ C单层
Impressive Electronic Transport in Be$_2$C Monolayer
论文作者
论文摘要
我们介绍了基于密度功能理论和半古典玻尔兹曼运输理论的$ _2 $ c单层的热电特性。电子结构计算将该材料视为半导体，其直接带隙为2.0 eV，使用高斯融合perdew-burke-ernzerhof（gau-pbe）混合功能计算。 GAU-PBE带结构用于通过在恒定松弛时间近似下求解玻尔兹曼传输方程来计算传输性能。在这项工作中，我们通过研究系统中的电子 - 光子相互作用来估计绝对运输系数，从而明确确定了放松时间。我们的结果表明，单层具有高功率因数（$ \ sim $ 3.44 mw/mk $^2 $ @300k），类似于商业的TE材料掺杂型$ _2 $ _2 $ _3 $ _3 $和PBTE，这表明是$ _2 $ c $ c Monolayer是一种有希望的热材料。
We present thermoelectric properties of Be$_2$C monolayer based on density functional theory and semi-classical Boltzmann transport theory. Electronic structure calculations predict this material as a semiconductor with a direct bandgap of 2.0 eV computed using Gaussian-attenuating Perdew-Burke-Ernzerhof (Gau-PBE) hybrid functional. The Gau-PBE band structure is used to compute transport properties by solving the Boltzmann transport equation under the constant relaxation time approximation. In this work, we have explicitly determined the relaxation time by studying the electron-phonon interactions in the system to estimate absolute transport coefficients. Our results show that the monolayer possesses a high power factor ($\sim$ 3.44 mW/mK$^2$ @300K), similar to the commercial TE materials doped-Bi$_2$Te$_3$ and PbTe, suggesting that Be$_2$C monolayer is a promising thermoelectric material.
