Details

Autor(en) / Beteiligte

• Lang, Li
• Yang, Ji-Hui
• Liu, Heng-Rui
• Xiang, H.J.
• Gong, X.G.

Titel

First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites

Ist Teil von

• Physics letters. A, 2014-01, Vol.378 (3), p.290-293

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2014

Link zum Volltext

Quelle

Elsevier ScienceDirect Journals Complete

Beschreibungen/Notizen

• The electronic properties of ABX3 type compounds in the cubic phase are systematically studied using the first-principles calculations. The chemical trend of their properties as A or B or X varies is fully investigated. The optical properties of the ABX3 compounds are also investigated. Our calculations show that taking into account the spin–orbit coupling effect is crucial for predicting the accurate band gap of these halide perovskites. We predict that CH3NH3SnBr3 is a promising material for solar cells absorber with a perfect band gap and good optical absorption. •Electronic and optical properties of ABX3 type compounds are investigated.•Chemical trend of their properties as A or B or X varies is presented.•Spin–orbit coupling effect is found to be crucial in this system.•CH3NH3SnBr3 is predicted to be a promising material for solar cells absorber.