论文标题
带对极化子：锑葡萄源性的电荷传输
Band Versus Polaron: Charge Transport in Antimony Chalcogenides
论文作者
论文摘要
硫化锑（SB2S3）和硒化（SB2SE3）是用于光伏应用的新兴地球吸收剂。太阳能电池的性能在很大程度上取决于电荷载体的传输特性，但在SB2X3中仍然了解得很糟糕。在这里，我们通过使用第一原理密度功能理论和Boltzmann传输计算来研究载流子迁移率的电子晶格相互作用和理论限制，从而在SB2X3中报告带状传输。我们证明，SB2X3中的运输由具有中度Fröhlich耦合常数（〜2），大极层半径（延伸到几个单位细胞延伸）和高载体迁移率（电子和孔的各向同性平均值> 10）的大型极性子约束。室温迁移率在本质上受到极性声子模式的散射，并在高度有缺陷的样品中进一步降低。我们的研究证实，SB2X3太阳能电池的性能不受固有的自我捕获的限制。
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) are emerging earth-abundant absorbers for photovoltaic applications. Solar cell performance depends strongly on charge carrier transport properties but these remain poorly understood in Sb2X3. Here we report band-like transport in Sb2X3 by investigating the electron-lattice interaction and theoretical limits of carrier mobility using first-principles density functional theory and Boltzmann transport calculations. We demonstrate that transport in Sb2X3 is governed by large polarons with moderate Fröhlich coupling constants (~ 2), large polaron radii (extending over several unit cells) and high carrier mobility (an isotropic average of > 10 for both electrons and holes). The room temperature mobility is intrinsically limited by scattering from polar phonon modes and is further reduced in highly defective samples. Our study confirms that the performance of the Sb2X3 solar cells is not limited by intrinsic self-trapping.
