Materials Design of Correlated Metals as Novel Transparent Conductors
Transparent conductors are a critical component in many technologies affecting society, including solar cells, touch screens, flat panel displays, light emitting diodes and lasers. Finding materials that combine high electrical conductivity with excellent optical transparency in the visible spectrum has proved challenging: metals typically are good conductors but reflect rather than transmit visible light, while insulators like glass are highly transparent but do not carry an electrical current. The goal of this project is to pursue an unconventional paradigm, developed in previous work by members of the project team, to discover and develop new transparent conducting materials based on earth-abundant elements that exhibit substantially better performance and can be made with lower cost than the long-standing industry-standard indium-tin-oxide (ITO). Theoretical analysis combining mining of databases of materials property measurements and computations with predictive simulations of the structure and properties of candidate materials will be closely integrated with efforts in the laboratory to synthesize, characterize and optimize real materials. In the context of the Materials Genome Initiative coordinating efforts across the nation to accelerate the discovery, development and deployment of advanced materials, tools and techniques for integration of theory and experiment in materials design that are developed in the course of the project will be made available to the community to advance progress in broader materials design challenges. Breakthroughs in the development of transparent conductors will advance green technologies for energy generation, lighting, and passive building designs.
Publications
Low-energy interband transition in the infrared response of the correlated metal
SrVO 3
in the ultraclean limit
G. Ahn, M. Zingl, S. J. Noh, M. Brahlek, J. D. Roth, R. Engel-Herbert, A. J. Millis, and S. J. Moon
8/24/2022
Electronic correlation in nearly free electron metals with beyond-DFT methods
S. Mandal, K. Haule, K. M. Rabe, and D. Vanderbilt
8/23/2022
Fragile 3D Order in
V 1 − x Mo x O 2
M. A. Davenport, M. J. Krogstad, L. M. Whitt, C. Hu, T. C. Douglas, N. Ni, S. Rosenkranz, R. Osborn, and J. M. Allred
9/15/2021
Comprehensive anisotropic linear optical properties of the Weyl semimetals TaAs and NbAs
R. Zu, M. Gu, L. Min, C. Hu, N. Ni, Z. Mao, J. M. Rondinelli, and V. Gopalan
4/26/2021
Nb-based superconducting silicon interconnect fabric for cryogenic electronics
Y. Yang, C. Hu, P. Zhang, N. Shakoorzadeh, N. Ni, K. L. Wang, and S. S. Iyer
2/24/2021
Self-regulated growth of [111]-oriented perovskite oxide films using hybrid molecular beam epitaxy
J. Roth, T. Kuznetsova, L. Miao, A. Pogrebnyakov, N. Alem, and R. Engel-Herbert
2/1/2021
Fermiology and type-I superconductivity in the chiral superconductor
Nb Ge 2
with Kramers-Weyl fermions
E. Emmanouilidou, S. Mardanya, J. Xing, P. V. S. Reddy, A. Agarwal, T. Chang, and N. Ni
12/21/2020
The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design
K. Choudhary, K. F. Garrity, A. C. E. Reid, B. DeCost, A. J. Biacchi, A. R. Hight Walker, Z. Trautt, J. Hattrick-Simpers, A. G. Kusne, A. Centrone, A. Davydov, J. Jiang, R. Pachter, G. Cheon, E. Reed, A. Agrawal, X. Qian, V. Sharma, H. Zhuang, S. V. Kalinin, B. G. Sumpter, G. Pilania, P. Acar, S. Mandal, K. Haule, D. Vanderbilt, K. Rabe, and F. Tavazza
11/12/2020
Anisotropic properties, charge ordering, and ferrimagnetic structures in the strongly correlated
β − V 2 PO 5
single crystal
J. Xing, H. Cao, A. Paul, C. Hu, H. Wang, Y. Luo, R. Chaklashiya, J. M. Allred, S. Brown, T. Birol, and N. Ni
9/28/2020
Cation order control of correlations in double perovskite
Sr 2 VNbO 6
A. Paul, and T. Birol
7/28/2020
Néel-type antiferromagnetic order and magnetic field–temperature phase diagram in the spin-
1 2
rare-earth honeycomb compound
YbCl 3
J. Xing, E. Feng, Y. Liu, E. Emmanouilidou, C. Hu, J. Liu, D. Graf, A. P. Ramirez, G. Chen, H. Cao, and N. Ni
7/17/2020
Sputtered SrxNbO3 as a UV-Transparent Conducting Film
J. Roth, A. Paul, N. Goldner, A. Pogrebnyakov, K. Agueda, T. Birol, N. Alem, and R. Engel-Herbert
6/9/2020
SrNbO3 as a transparent conductor in the visible and ultraviolet spectra
Y. Park, J. Roth, D. Oka, Y. Hirose, T. Hasegawa, A. Paul, A. Pogrebnyakov, V. Gopalan, T. Birol, and R. Engel-Herbert
6/1/2020
Spin-lattice Coupling and the Emergence of the Trimerized Phase in the
S = 1
Kagome Antiferromagnet
Na 2 Ti 3 Cl 8
A. Paul, C. Chung, T. Birol, and H. J. Changlani
4/22/2020
Lattice distortion and electronic structure of
BaAg 2 As 2
across its nonmagnetic phase transition
X. Lou, H. C. Xu, C. H. P. Wen, T. L. Yu, W. Z. Wei, Q. Yao, Y. H. Song, E. Emmanouilidou, B. Shen, N. Ni, P. Dudin, Y. B. Huang, J. Denlinger, R. Sutarto, W. Li, R. Peng, and D. L. Feng
2/18/2020
Influence of magnetic ordering on the spectral properties of binary transition metal oxides
S. Mandal, K. Haule, K. M. Rabe, and D. Vanderbilt
12/5/2019
Systematic beyond-DFT study of binary transition metal oxides
S. Mandal, K. Haule, K. M. Rabe, and D. Vanderbilt
11/29/2019
Interfacial charge-transfer Mott state in iridate–nickelate superlattices
X. Liu, M. Kotiuga, H. Kim, A. T. N’Diaye, Y. Choi, Q. Zhang, Y. Cao, M. Kareev, F. Wen, B. Pal, J. W. Freeland, L. Gu, D. Haskel, P. Shafer, E. Arenholz, K. Haule, D. Vanderbilt, K. M. Rabe, and J. Chakhalian
9/16/2019
Strain tuning of plasma frequency in vanadate, niobate, and molybdate perovskite oxides
A. Paul, and T. Birol
8/21/2019
Spin–lattice and electron–phonon coupling in 3d/5d hybrid Sr3NiIrO6
K. R. O’Neal, A. Paul, A. al-Wahish, K. D. Hughey, A. L. Blockmon, X. Luo, S. Cheong, V. S. Zapf, C. V. Topping, J. Singleton, M. Ozerov, T. Birol, and J. L. Musfeldt
8/21/2019
Applications of DFT + DMFT in Materials Science
A. Paul, and T. Birol
7/1/2019
Scaling growth rates for perovskite oxide virtual substrates on silicon
J. Lapano, M. Brahlek, L. Zhang, J. Roth, A. Pogrebnyakov, and R. Engel-Herbert
6/5/2019
High-pressure spectroscopic investigation of multiferroic
Ni 3 TeO 6
K. R. O'Neal, A. J. Clune, N. C. Harms, S. Cheong, J. Yang, Z. Liu, T. Birol, and J. L. Musfeldt
11/1/2018
Phonon Softening due to Melting of the Ferromagnetic Order in Elemental Iron
Q. Han, T. Birol, and K. Haule
5/4/2018
Phonon-assisted optical absorption in
BaSnO 3
from first principles
B. Monserrat, C. E. Dreyer, and K. M. Rabe
3/30/2018
Temperature-dependent growth window of CaTiO3 films grown by hybrid molecular beam epitaxy
J. Roth, E. Arriaga, M. Brahlek, J. Lapano, and R. Engel-Herbert
12/28/2017
Frontiers in the Growth of Complex Oxide Thin Films: Past, Present, and Future of Hybrid MBE
M. Brahlek, A. S. Gupta, J. Lapano, J. Roth, H. Zhang, L. Zhang, R. Haislmaier, and R. Engel‐Herbert
12/21/2017
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