Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis

Nitride semiconductors are attractive because they can be environmentally benign, comprised of abundant elements and possess favourable electronic properties. However, those currently commercialized are mostly limited to gallium nitride and its alloys, despite the rich composition space of nitrides....

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Published in:Nature communications 2016-06, Vol.7 (1), p.11962-11962, Article 11962
Main Authors: Hinuma, Yoyo, Hatakeyama, Taisuke, Kumagai, Yu, Burton, Lee A., Sato, Hikaru, Muraba, Yoshinori, Iimura, Soshi, Hiramatsu, Hidenori, Tanaka, Isao, Hosono, Hideo, Oba, Fumiyasu
Format: Article
Language:English
Subjects:
639/301/1034/1037
639/301/119/1000
639/301/930/1032
Crystal structure
Electrons
Genetic algorithms
Humanities and Social Sciences
Materials research
Materials science
multidisciplinary
Science
Science (multidisciplinary)
Semiconductors
Temperature effects
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Summary:Nitride semiconductors are attractive because they can be environmentally benign, comprised of abundant elements and possess favourable electronic properties. However, those currently commercialized are mostly limited to gallium nitride and its alloys, despite the rich composition space of nitrides. Here we report the screening of ternary zinc nitride semiconductors using first-principles calculations of electronic structure, stability and dopability. This approach identifies as-yet-unreported CaZn 2 N 2 that has earth-abundant components, smaller carrier effective masses than gallium nitride and a tunable direct bandgap suited for light emission and harvesting. High-pressure synthesis realizes this phase, verifying the predicted crystal structure and band-edge red photoluminescence. In total, we propose 21 promising systems, including Ca 2 ZnN 2 , Ba 2 ZnN 2 and Zn 2 PN 3 , which have not been reported as semiconductors previously. Given the variety in bandgaps of the identified compounds, the present study expands the potential suitability of nitride semiconductors for a broader range of electronic, optoelectronic and photovoltaic applications. Nitride semiconductors are attractive for various applications. Here a computational screening study identifies a number of possible ternary nitrides as promising candidates, including a phase that the authors synthesize for the first time via a high-pressure route.
ISSN:2041-1723
2041-1723
DOI:10.1038/ncomms11962