Journal
JOURNAL OF APPLIED PHYSICS
Volume 120, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4971248
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Funding
- Swedish e-Science Research Centre (SeRC)
- Linnaeus Environment at Linkoping on Nanoscale Functional Materials (LiLi-NFM) - Vetenskapsradet (VR)
- VR [621-2011-4417, 330-2014-6336]
- Marie Sklodowska Curie Actions [INCA 600398]
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The phase diagrams of the Ti-Zn-N, Zr-Zn-N, and Hf-Zn-N systems are determined using large-scale high-throughput density functional calculations. Thermodynamically stable ordered phases of TiZnN2, ZrZnN2, and HfZnN2 have been found to be promising candidates in piezoelectric devices/applications for energy harvesting. The identified stable phase of TiZnN2 is an ordered wurtzite superstructure, and the stable phases of ZrZnN2 and HfZnN2 have a layered structure with alternating tetrahedral ZnN and octahedral (Zr, Hf)N layers. All of the TMZnN2 (TM = Ti, Zn, Hf) structures exhibit electronic bandgaps and large piezoelectric constants, d(33)(TiZnN2) = 14.21; d(24)(ZrZnN2) = -26.15, and d(24)(HfZnN2) = -21.99 pC/N. The strong piezoelectric responses and their thermodynamical stability make materials with these phases promising candidates for piezoelectric applications. Published by AIP Publishing.
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