CeTaN3 and CeNbN3: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

Ha, Viet-Anh; Lee, Hyungjun; Giustino, Feliciano

doi:10.1021/acs.chemmater.1c03503

Title: CeTaN₃ and CeNbN₃: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps

Journal Article · Wed Feb 23 00:00:00 EST 2022 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.1c03503· OSTI ID:1903348

^[1];

^[1]; Giustino, Feliciano ^[1]

Univ. of Texas, Austin, TX (United States)

Perovskites constitute an exceptionally tunable materials family with diverse applications in electronics, optoelectronics, energy, and quantum technologies. Out of the thousands of known perovskites, the majority of compounds are oxides, halides, and chalcogenides. In contrast, only two nitride perovskites are currently known. In this work we perform a thorough ab initio computational screening of possible nitride perovskites, and we identify two new compounds, CeNbN₃ and CeTaN₃, with band gaps in the near-infrared to visible range, depending on temperature. In their room-temperature orthorhombic phase, we predict that both compounds exhibit direct or quasidirect band gaps in the range 1.1–2.0 eV, with the Pnma phases matching the Shockley–Queisser limit for photovoltaic energy conversion efficiency. Further, these compounds are also predicted to be strong light absorbers, with absorption coefficients surpassing those of high-performance semiconductors such as GaAs and CH₃NH₃PbI₃. The present findings reveal a potentially new class of nitride semiconductors with promise for electronics, optoelectronics, and light harvesting and for integration with existing nitride-based lighting technology.

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Research Organization:: Univ. of Texas, Austin, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Robert A. Welch Foundation

Grant/Contract Number:: SC0020129; AC02-05CH11231; F-1990-20190330

OSTI ID:: 1903348

Journal Information:: Chemistry of Materials, Vol. 34, Issue 5; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: CeTaN₃ and CeNbN₃: Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps