Exploration, Prediction, and Experimental Verification of Structure and Optoelectronic Properties in I2-Eu-IV-X4 (I = Li, Cu, Ag; IV = Si, Ge, Sn; X = S, Se) Chalcogenide Semiconductors

Wang, Tianlin; McWhorter, Timothy M.; McKeown Wessler, Garrett C.; Yao, Yi; Song, Ruyi; Mitzi, David B.; Blum, Volker

doi:10.1021/acs.chemmater.3c02218

Exploration, Prediction, and Experimental Verification of Structure and Optoelectronic Properties in I₂-Eu-IV-X₄ (I = Li, Cu, Ag; IV = Si, Ge, Sn; X = S, Se) Chalcogenide Semiconductors

Journal Article · Mon Dec 18 00:00:00 EST 2023 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.3c02218· OSTI ID:2341820

Wang, Tianlin ^[1]; McWhorter, Timothy M. ^[2]; McKeown Wessler, Garrett C. ^[2]; Yao, Yi ^[2]; ^[2]; ^[2]; ^[2]

Duke University, Durham, NC (United States); Duke University
Duke University, Durham, NC (United States)

Recently, there has been extensive research into photovoltaic, thermoelectric, and nonlinear optical applications of chalcogenide semiconductors within the large set of defect-resistant I₂-II-IV-X4 (I = Li, Cu, Ag; II = Ba, Sr, Eu, Pb; IV = Si, Ge, Sn; X = S, Se) compounds. Five Eu-including compounds have previously been reported within this family, but a comparative study of possible structures and electronic properties of all 18 Eu-based combinations is still absent. Herein, we use hybrid density functional theory to study rare-earth-including I₂-II-IV-X₄ semiconductors with Eu on the II site, in order to further understand this family and test the geometric tolerance factor approach (reported in our previous work) as a tool for predicting potential stable structures. We investigate how the exchange mixing parameter of the HSE06 density functional, α, affects the energetic positions of electronic levels, especially of the localized f-electron orbitals near the band edges of the extended semiconductor structures, using literature photoemission and band gap data of EuS for comparison. Lowest-energy quaternary structure candidates, energy band structures, and densities of states are computationally predicted for all 18 materials. Based on its predicted photovoltaics-relevant band gap, the previously unknown compound Cu₂EuSnSe₄ was selected and synthesized. Furthermore, the experimental structure, lattice parameters, and band gap of Cu₂EuSnSe₄ are consistent with the computational predictions, confirming a 1.55 eV band gap.

View Accepted Manuscript (DOE)

Research Organization:: Duke University, Durham, NC (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0020061

OSTI ID:: 2341820

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 1 Vol. 36; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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