4.5 Article

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

期刊

PHYSICS LETTERS A
卷 378, 期 3, 页码 290-293

出版社

ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2013.11.018

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资金

  1. Special Funds for Major State Basic Research
  2. National Science Foundation of China (NSFC)
  3. Ministry of Education
  4. Shanghai Municipality
  5. FANEDD
  6. Eastern Scholar Program

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The electronic properties of ABX(3) 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 ABX(3) 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. (C) 2013 Elsevier B.V. All rights reserved.

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