TY - JOUR
T1 - Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule
AU - He, Jiangang
AU - Naghavi, S. Shahab
AU - Hegde, Vinay I.
AU - Amsler, Maximilian
AU - Wolverton, Chris
N1 - Funding Information:
J.H. (HT DFT, phonon, crystal structure search, optical and thermoelectric properties) and C.W. (conceived and designed the project) acknowledge support via ONR STTR N00014-13-P-1056. S.S.N. (optical and thermoelectric properties) was supported by US Department of Energy, Office of Science, Basic Energy Sciences, under grant DEFG02-07ER46433. V.H. (HT DFT) acknowledges support from the Department of Energy, under grant DE-SC0015106. M.A. (minima hopping) acknowledges support from the Novartis Universitaẗ Basel Excellence Scholarship for Life Sciences, the Swiss National Science Foundation (P300P2-158407, P300P2-174475). This research was supported by resources from the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, the Extreme Science and Engineering Discovery Environment (XSEDE) (which is supported by National Science Foundation Grant No. OCI-1053575), the Bridges system at the Pittsburgh Supercomputing Center (supported by NSF award number ACI-1445606), and the Quest high-performance computing facility at Northwestern University.
Funding Information:
This research was supported by resources from the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, the Extreme Science and Engineering Discovery Environment (XSEDE) (which is supported by National Science Foundation Grant No. OCI-1053575) the Bridges system at the Pittsburgh Supercomputing Center (supported by NSF award number ACI-1445606), and the Quest high-performance computing facility at Northwestern University.
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2018/8/14
Y1 - 2018/8/14
N2 - Intermetallic compounds with sizable band gaps are attractive for their unusual properties but rare. Here, we present a new family of stable semiconducting quaternary Heusler compounds, designed based on the 18-electron rule and discovered by means of high-throughput ab initio calculations based on the 18-electron rule. The 99 new semiconductors reported here adopt the ordered quaternary Heusler structure with the prototype of LiMgSnPd (F4 3m, No. 216) and contain 18 valence electrons per formula unit. They are realized by filling the void in the half Heusler structure with a small and electropositive atom, i.e., lithium. These new stable quaternary Heusler semiconductors possess band gaps in the range of 0.3 to 2.5 eV, and exhibit some unusual properties different from conventional semiconductors, such as strong optical absorption, giant dielectric screening, and high Seebeck coefficient, which suggest these semiconductors have potential applications as photovoltaic and thermoelectric materials. While this study opens up avenues for further exploration of this novel class of semiconducting quaternary Heuslers, the design strategy used herein is broadly applicable across a potentially wide array of chemistries to discover new stable materials.
AB - Intermetallic compounds with sizable band gaps are attractive for their unusual properties but rare. Here, we present a new family of stable semiconducting quaternary Heusler compounds, designed based on the 18-electron rule and discovered by means of high-throughput ab initio calculations based on the 18-electron rule. The 99 new semiconductors reported here adopt the ordered quaternary Heusler structure with the prototype of LiMgSnPd (F4 3m, No. 216) and contain 18 valence electrons per formula unit. They are realized by filling the void in the half Heusler structure with a small and electropositive atom, i.e., lithium. These new stable quaternary Heusler semiconductors possess band gaps in the range of 0.3 to 2.5 eV, and exhibit some unusual properties different from conventional semiconductors, such as strong optical absorption, giant dielectric screening, and high Seebeck coefficient, which suggest these semiconductors have potential applications as photovoltaic and thermoelectric materials. While this study opens up avenues for further exploration of this novel class of semiconducting quaternary Heuslers, the design strategy used herein is broadly applicable across a potentially wide array of chemistries to discover new stable materials.
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U2 - 10.1021/acs.chemmater.8b01096
DO - 10.1021/acs.chemmater.8b01096
M3 - Article
AN - SCOPUS:85048718664
VL - 30
SP - 4978
EP - 4985
JO - Chemistry of Materials
JF - Chemistry of Materials
SN - 0897-4756
IS - 15
ER -