Transition metal inverse-hybrid perovskites
Transition metal inverse-hybrid perovskites
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DOI：
10.1039/c8ta02785d
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发表时间：
2018-07
影响因子：
--
通讯作者：
J. Gebhardt;A. Rappe
中科院分区：
文献类型：
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作者：
J. Gebhardt;A. Rappe
逆混合钙钛矿通过反转离子位置而与具有光致发光前景的混合钙钛矿相关。虽然这类年轻的材料的研究主要集中在主族元素，在这里，我们提出了一个调查的过渡金属（TM）作为一个或二价阴离子的甲基铵（MA）3BA化合物。我们发现，TM最好在A站点上使用。首先，这允许在（MA）3FA化合物中具有有利的耐受因子，其次，大多数B位TM与相邻的氢原子或A位离子形成共价键，导致非钙钛矿结构。在氟化物化合物中，X族TM Ni和Pd分别产生1.11 eV至1.35 eV的带隙，低有效质量，并且预测具有有利的缺陷容限。因此，它们是光伏应用的完美候选者，是MAPbI3的潜在无铅替代品。
Inverse-hybrid perovskites are related to the photovoltaically promising hybrid perovskites by inverting ion positions. While research of this young materials class focused on main-group elements, here we present an investigation of transition metals (TMs) as mono- or divalent anions in methyl ammonium (MA)3BA compounds. We find that TMs are best employed on the A-site. First, this allows for favorable tolerance factors in (MA)3FA compounds and second, most B-site TMs form covalent bonds with neighboring hydrogen atoms or A-site ions, leading to non-perovskite structures. Among the fluoride compounds, group X TMs Ni and Pd yield band gaps of 1.11 eV to 1.35 eV, respectively, low effective masses, and are predicted to have favorable defect tolerance. Thus, they are perfect candidates for photovoltaic applications and are potential lead-free alternatives to MAPbI3.