High-Throughput Screening of Lead-Free Perovskite-like Materials for Optoelectronic Applications

Ankit Jain, Oleksandr Voznyy*, Edward H. Sargent

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

131 Scopus citations


We use high-throughput density functional theory calculations to screen lead-free perovskite-like materials with compositions A2BB′X6, ABX4, and A3B2X9 for optoelectronic performance. We screen monovalent A and B′ cations from Na, K, Rb, Cs Cu, and Ag, trivalent B cations from Ga, In, and Sb, and monovalent anions from Cl, Br, and I. Our screening procedure is based on formation energy and hybrid HSE06 functional predicted bandgaps. We screened more than 480 compounds and found 10 compounds that have bandgaps in the 1.5-2.5 eV range. Of these 10 compounds, seven are new, not having been reported before. We further characterize effective masses, density of states, and absorption coefficients of these selected compounds for their suitability in optoelectronic applications. All 10 of these selected compounds are lead-free and are solution processable. These compounds pave a path forward for lead-free photovoltaics and light emission devices. (Figure Presented).

Original languageEnglish (US)
Pages (from-to)7183-7187
Number of pages5
JournalJournal of Physical Chemistry C
Issue number13
StatePublished - Apr 6 2017

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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