Title: Searching for “Defect-Tolerant” Photovoltaic Materials: Combined Theoretical and Experimental Screening

Abstract

Recently, we and others have proposed screening criteria for 'defect-tolerant' photovoltaic (PV) absorbers, identifying several classes of semiconducting compounds with electronic structures similar to those of hybrid lead-halide perovskites. In this work, we reflect on the accuracy and prospects of these new design criteria through a combined experimental and theoretical approach. We construct a model to extract photoluminescence lifetimes of six of these candidate PV absorbers, including four (InI, SbSI, SbSeI, and BiOI) for which time-resolved photoluminescence has not been previously reported. The lifetimes of all six candidate materials exceed 1 ns, a threshold for promising early stage PV device performance. However, there are variations between these materials, and none achieve lifetimes as high as those of the hybrid lead-halide perovskites, suggesting that the heuristics for defect-tolerant semiconductors are incomplete. Here, we explore this through first-principles point defect calculations and Shockley-Read-Hall recombination models to describe the variation between the measured materials. In light of these insights, we discuss the evolution of screening criteria for defect tolerance and high-performance PV materials.

Authors:

Brandt, Riley E.  ^[1];

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• Search DOE PAGES for ORCID "0000-0003-2785-552X"

Poindexter, Jeremy R.  ^[1];

• Search DOE PAGES for author "Poindexter, Jeremy R."
• Search DOE PAGES for ORCID "0000-0002-6616-9867"

Gorai, Prashun ^[2]; Kurchin, Rachel C. ^[1]; Hoye, Robert L. Z. ^[3]; Nienhaus, Lea  ^[1];

• Search DOE PAGES for author "Nienhaus, Lea"
• Search DOE PAGES for ORCID "0000-0003-1412-412X"

Wilson, Mark W. B. ^[4]; Polizzotti, J. Alexander ^[1]; Sereika, Raimundas ^[5]; Zaltauskas, Raimundas ^[5]; Lee, Lana C. ^[6]; MacManus-Driscoll, Judith L. ^[6]; Bawendi, Moungi ^[1]; Stevanovic, Vladan ^[2]; Buonassisi, Tonio ^[1]

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+ Show Author Affiliations

1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
2. Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. of Cambridge, Cambridge (United Kingdom)
4. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. of Toronto, Toronto, ON (Canada)
5. Lithuanian Univ. of Educational Sciences, Vilnius (Lithuania)
6. Univ. of Cambridge, Cambridge (United Kingdom)

Publication Date:

Tue May 09 00:00:00 EDT 2017

Research Org.:

Energy Frontier Research Centers (EFRC) (United States). Center for Excitonics (CE). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:

1372624

Report Number(s):

NREL/JA-5K00-68928
Journal ID: ISSN 0897-4756

Grant/Contract Number:  

AC36-08GO28308

Resource Type:

Accepted Manuscript

Journal Name:

Chemistry of Materials

Additional Journal Information:

Journal Volume: 29; Journal Issue: 11; Journal ID: ISSN 0897-4756

Publisher:

American Chemical Society (ACS)

Country of Publication:

United States

Language:

English

Subject:

14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; photovoltaic absorbers; semiconducting compounds; electronic structures