Abstract
Discovery of new materials is important for all fields of chemistry. Yet, existing compilations of all known ternary inorganic solids still miss many possible combinations. Here, we present an example of accelerated discovery of the missing materials using the inverse design approach, which couples predictive first-principles theoretical calculations with combinatorial and traditional experimental synthesis and characterization. The compounds in focus belong to the equiatomic (1:1:1) ABX family of ternary materials with 18 valence electrons per formula unit. Of the 45 possible V-IX-IV compounds, 29 are missing. Theoretical screening of their thermodynamic stability revealed eight new stable 1:1:1 compounds, including TaCoSn. Experimental synthesis of TaCoSn, the first ternary in the Ta-Co-Sn system, confirmed its predicted zincblende-derived crystal structure. These results demonstrate how discovery of new materials can be accelerated by the combination of high-throughput theoretical and experimental methods. Despite being made of three metallic elements, TaCoSn is predicted and explained to be a semiconductor. The band gap of this material is difficult to measure experimentally, probably due to a high concentration of interstitial cobalt defects.
| Original language | English |
|---|---|
| Pages (from-to) | 10048-10054 |
| Number of pages | 7 |
| Journal | Journal of the American Chemical Society |
| Volume | 135 |
| Issue number | 27 |
| DOIs | |
| Publication status | Published - Jul 10 2013 |
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ASJC Scopus subject areas
- Chemistry(all)
- Catalysis
- Biochemistry
- Colloid and Surface Chemistry
Cite this
Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach. / Zakutayev, Andriy; Zhang, Xiuwen; Nagaraja, Arpun; Yu, Liping; Lany, Stephan; Mason, Thomas O; Ginley, David S.; Zunger, Alex.
In: Journal of the American Chemical Society, Vol. 135, No. 27, 10.07.2013, p. 10048-10054.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Theoretical prediction and experimental realization of new stable inorganic materials using the inverse design approach
AU - Zakutayev, Andriy
AU - Zhang, Xiuwen
AU - Nagaraja, Arpun
AU - Yu, Liping
AU - Lany, Stephan
AU - Mason, Thomas O
AU - Ginley, David S.
AU - Zunger, Alex
PY - 2013/7/10
Y1 - 2013/7/10
N2 - Discovery of new materials is important for all fields of chemistry. Yet, existing compilations of all known ternary inorganic solids still miss many possible combinations. Here, we present an example of accelerated discovery of the missing materials using the inverse design approach, which couples predictive first-principles theoretical calculations with combinatorial and traditional experimental synthesis and characterization. The compounds in focus belong to the equiatomic (1:1:1) ABX family of ternary materials with 18 valence electrons per formula unit. Of the 45 possible V-IX-IV compounds, 29 are missing. Theoretical screening of their thermodynamic stability revealed eight new stable 1:1:1 compounds, including TaCoSn. Experimental synthesis of TaCoSn, the first ternary in the Ta-Co-Sn system, confirmed its predicted zincblende-derived crystal structure. These results demonstrate how discovery of new materials can be accelerated by the combination of high-throughput theoretical and experimental methods. Despite being made of three metallic elements, TaCoSn is predicted and explained to be a semiconductor. The band gap of this material is difficult to measure experimentally, probably due to a high concentration of interstitial cobalt defects.
AB - Discovery of new materials is important for all fields of chemistry. Yet, existing compilations of all known ternary inorganic solids still miss many possible combinations. Here, we present an example of accelerated discovery of the missing materials using the inverse design approach, which couples predictive first-principles theoretical calculations with combinatorial and traditional experimental synthesis and characterization. The compounds in focus belong to the equiatomic (1:1:1) ABX family of ternary materials with 18 valence electrons per formula unit. Of the 45 possible V-IX-IV compounds, 29 are missing. Theoretical screening of their thermodynamic stability revealed eight new stable 1:1:1 compounds, including TaCoSn. Experimental synthesis of TaCoSn, the first ternary in the Ta-Co-Sn system, confirmed its predicted zincblende-derived crystal structure. These results demonstrate how discovery of new materials can be accelerated by the combination of high-throughput theoretical and experimental methods. Despite being made of three metallic elements, TaCoSn is predicted and explained to be a semiconductor. The band gap of this material is difficult to measure experimentally, probably due to a high concentration of interstitial cobalt defects.
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U2 - 10.1021/ja311599g
DO - 10.1021/ja311599g
M3 - Article
C2 - 23672376
AN - SCOPUS:84880005905
VL - 135
SP - 10048
EP - 10054
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 27
ER -