Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 7, 2019
Previous Article Next Article

High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics

Author affiliations

Abstract

Organic–inorganic lead halide perovskites show great promise in optoelectronic applications such as light-emitting diodes and solar energy conversion. However, the poor stability and toxicity of lead halide perovskites severely limit their large-scale applications. Here we show a high-throughput design of lead-free hybrid halide semiconductors with robust materials stability and desired material properties beyond perovskites. On the basis of 24 prototype structures that include perovskite and non-perovskite structures and several typical organic cations, a comprehensive quantum materials repository that contains 4507 hypothetical hybrid compounds was built using large-scale first-principles calculations. After a high-throughput screening of this repository, we have rapidly identified 23 candidates for light-emitting diodes and 13 candidates for solar energy conversion. Our work demonstrates a new avenue to design novel organic–inorganic functional materials by exploring a great variety of prototype structures.

Graphical abstract: High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics

Back to tab navigation

Supplementary files

Article information


Submitted
29 Apr 2019
Accepted
16 May 2019
First published
22 May 2019

Energy Environ. Sci., 2019,12, 2233-2243
Article type
Paper
Author version available

High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics

Y. Li and K. Yang, Energy Environ. Sci., 2019, 12, 2233
DOI: 10.1039/C9EE01371G

Social activity

Search articles by author

Spotlight

Advertisements