TY - JOUR
T1 - Electronic structure properties of CuZn2InTe4 and AgZn2InTe4 quaternary chalcogenides
AU - Shi, Wencong
AU - Khabibullin, Artem R.
AU - Hobbis, Dean
AU - Nolas, George S.
AU - Woods, Lilia M.
N1 - Funding Information:
The authors acknowledge financial support from the U.S. National Science Foundation (NSF) under Grant No. DMR-1748188. D.H. and G.S.N. also acknowledge the II-VI Foundation Block-Gift Program. The use of the University of South Florida Research Computing facilities is also acknowledged. The authors thank H. Wang at Oak Ridge National Laboratory for transport measurements.
Publisher Copyright:
© 2019 Author(s).
PY - 2019/4/21
Y1 - 2019/4/21
N2 - Quaternary chalcogenides composed of earth-abundant and primarily nontoxic constituents are currently being explored for thermoelectric applications. The representatives of this class, CuZn2InTe4 and AgZn2InTe4, have been synthesized, and here, we present a comparative study of their structure-property relations using first principles simulations. Our calculations show that the lattice structure for both materials is very similar in terms of characteristic atomic distances and lattice structures, which compare well with experimental data. The electronic structure results indicate that both materials are direct gap semiconductors whose electron localization and charge transfer properties reveal polar covalent bonding in the lattice. The calculated phonon structure shows dynamic stability with unique vibrational properties for each material.
AB - Quaternary chalcogenides composed of earth-abundant and primarily nontoxic constituents are currently being explored for thermoelectric applications. The representatives of this class, CuZn2InTe4 and AgZn2InTe4, have been synthesized, and here, we present a comparative study of their structure-property relations using first principles simulations. Our calculations show that the lattice structure for both materials is very similar in terms of characteristic atomic distances and lattice structures, which compare well with experimental data. The electronic structure results indicate that both materials are direct gap semiconductors whose electron localization and charge transfer properties reveal polar covalent bonding in the lattice. The calculated phonon structure shows dynamic stability with unique vibrational properties for each material.
UR - http://www.scopus.com/inward/record.url?scp=85065916138&partnerID=8YFLogxK
U2 - 10.1063/1.5094628
DO - 10.1063/1.5094628
M3 - Article
AN - SCOPUS:85065916138
SN - 0021-8979
VL - 125
JO - Journal of Applied Physics
JF - Journal of Applied Physics
IS - 15
M1 - 155101
ER -