On the True Band Gap of the (CH3NH3)2Pb(SCN)2I2 Hybrid Perovskite: An Interesting Solar-Cell Material

被引：13

作者：

Clavijo Penagos, Josue I. ^{[1
]}

Romero, Eduard R. ^{[1
]}

Gordillo, Gerardo ^{[2
]}

Correa Hoyos, John M. ^{[2
]}

Reinoso Sanchez, Miguel A. ^{[2
,3
]}

机构：

[1] Univ Nacl Colombia, Dept Quim, Cra 30 45-03, Bogota, Colombia

[2] Univ Nacl Colombia, Dept Fis, Cra 30 45-03, Bogota, Colombia

[3] Univ Estatal Milagro, Fac Ciencias Ingn, Ciudadela Univ, Milagro 091706, Ecuador

来源：

PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS | 2018年 / 12卷 / 04期

关键词：

density functional theory; Kubelka-Munk function; perovskites; quantum espresso; semiconductors; solar cells; X-ray diffraction; CH(3)NH(3)PBL(3);

D O I：

10.1002/pssr.201700376

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The hybrid halide perovskite methyl ammonium lead iodide thiocyanate - (CH3NH3)Pb(SCN)(2)I-2 - is synthesized both as a powder and as a thin film. The crystal structure and key optical properties (band gap) are determined by diffuse reflectance spectra and X-ray diffraction (Rietveld refinement) measurements and compared to density functional theory (DFT) state-of-the-art calculations. It is found that the refined orthorhombic crystal structure presents 2D-layer confinement, and that the optical band gap presented in this work does confirm some previous reports and rebuts other results, too.

引用

页数：5

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