论文标题
三碘化物的原子和电子结构
Atomic and electronic structure of cesium lead triiodide surfaces
论文作者
论文摘要
研究了新出现的光伏材料三碘化物（CSPBI3）的（001）表面。使用第一原理方法，我们研究了立方（α）和原骨（γ）CSPBI3的原子和电子结构。对于这两个阶段，我们都发现CSI末端比PBI2末端更稳定。对于CSI终止的表面，我们然后计算和分析表面相图。我们观察到，非极性CSI和PBI2的添加或去除单位的表面最稳定。相应的带结构表明，α相表现出源自导带的表面状态。表面重建并未在CSPBI3的带隙中引入新状态，但是对于α相，我们在传导带边缘找到了其他表面状态。
The (001) surface of the emerging photovoltaic material cesium lead triiodide (CsPbI3 ) is studied. Using first-principles methods, we investigate the atomic and electronic structure of cubic (α) and orthorhombic (γ) CsPbI3 . For both phases, we find that CsI-termination is more stable than PbI2-termination. For the CsI-terminated surface, we then compute and analyse the surface phase diagram. We observe that surfaces with added or removed units of nonpolar CsI and PbI2 are most stable. The corresponding band structures reveal that the α phase exhibits surface states that derive from the conduction band. The surface reconstructions do not introduce new states in the band gap of CsPbI3, but for the α phase we find additional surface states at the conduction band edge.
