Strong piezoelectric response in stable TiZnN2, ZrZnN2, and HfZnN2 found by ab initio high-throughput approach
2016 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 120, no 22, 225102Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
AMER INST PHYSICS , 2016. Vol. 120, no 22, 225102
IdentifiersURN: urn:nbn:se:liu:diva-134499DOI: 10.1063/1.4971248ISI: 000391535900016OAI: oai:DiVA.org:liu-134499DiVA: diva2:1074395
Funding Agencies|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]2017-02-152017-02-152017-02-15