论文标题
cspbbr $ _3 $ /cspbi $ _3 $ perovskite异质结构太阳能电池的接口属性
Interface properties of CsPbBr$_3$ /CsPbI$_3$ perovskite heterostructure for solar cell
论文作者
论文摘要
我们通过第一原理计算探索钙钛矿异质结构CSPBBR $ _3 $/cspbi $ _3 $的接口属性。结构界面是由CS-BR和CS-1的键合键长为$ \ sim $ 4.106和3.922Å形成的。从$ t <0.8 $ $ 0.8 <t <1 $ $ 0.8 <t <0.8 $的金匠公差因子的上升均显示了散装的双层界面，这反映了从各向异性到各向异性的结构重排。带隙主要是由于I-5p轨道的能量差异，而与BR-4P在Valence频段和导带上的PB-6P相比。卤化物较重显示了原始单层组件的吸收光谱的红移。对于双层的几何形状，碘的贡献比溴的贡献更为观察到，而基础界面性能可能对太阳能电池设备的应用可能有用。
We explore the interface properties of perovskite heterostructure CsPbBr$_3$/CsPbI$_3$ through first-principles calculations. The structural interface is formed by the bonding of Cs-Br and Cs-I with bond length of $\sim$4.106 and 3.922 Å. The upshift of Goldsmith tolerance factor in the range $0.8<t<1$ from $t<0.8$ is revealed for the bi-layer interface, from bulk, reflecting the structural rearrangement from anisotropy to isotropy in confinement. The band gap arises mainly due to the energy difference of I-5p orbital than that of Br-4p at the valence band and Pb-6p at the conduction band. Heavier halide shows the red shift in the absorption spectra, for the pristine monolayer component. For the bilayer geometry, iodine contribution is more observed than that of bromine and the underlying interface properties may be useful for solar cell devices application.
