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

ABSTRACT: 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 CaZn2N2 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

SUBMITTER: Hinuma Y 

PROVIDER: S-EPMC4919542 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature