| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Origin of the Disparity between the Stability of Transmutated Mix-Cation and Mix-Anion Compounds |
| Shi-Wei Ye1, Song-Yuan Geng2, Han-Pu Liang1, Xie Zhang3*, and Su-Huai Wei1* |
1Beijing Computational Science Research Center, Beijing 100193, China
2Advanced Materials Thrust, Function Hub, Hong Kong University of Science and Technology (Guangzhou), Guangzhou 511458, China
3School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072, China
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| Cite this article: |
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Shi-Wei Ye, Song-Yuan Geng, Han-Pu Liang et al 2024 Chin. Phys. Lett. 41 056101 |
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Abstract Transmutation is an efficient approach for material design. For example, ternary compound CuGaSe$_{2}$ in chalcopyrite structure is a promising material for novel optoelectronic and thermoelectric device applications. It can be considered as formed from the binary host compound ZnSe in zinc-blende structure by cation transmutation (i.e., replacing two Zn atoms by one Cu and one Ga). While cation-transmutated materials are common, anion-transmutated ternary materials are rare, for example, Zn$_{2}$AsBr (i.e., replacing two Se atoms by one As and one Br) is not reported. The physical origin for this puzzling disparity is unclear. In this work, we employ first-principles calculations to address this issue, and find that the distinct differences in stability between cation-transmutated (mix-cation) and anion-transmutated (mix-anion) compounds originate from their different trends of ionic radii as functions of their ionic state, i.e., for cations, the radius decreases with the increasing ionic state, whereas for anions, the radius increases with the increasing absolute ionic state. Therefore, for mix-cation compounds, the strain energy and Coulomb energy can be simultaneously optimized to make these materials stable. In contrast, for mix-anion systems, minimization of Coulomb energy will increase the strain energy, thus the system becomes unstable or less stable. Thus, the trend of decreasing strain energy and Coulomb energy is consistent in mix-cation compounds, while it is opposite in mix-anion compounds. Furthermore, the study suggests that the stability strategy for mix-anion compounds can be controlled by the ratio of ionic radii $r_{3}/r_{1}$, with a smaller ratio indicating greater stability. Our work, thus, elucidates the intrinsic stability trend of transmutated materials and provides guidelines for the design of novel ternary materials for various device applications.
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Received: 08 March 2024
Editors' Suggestion
Published: 23 May 2024
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| PACS: |
61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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82.60.Cx
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(Enthalpies of combustion, reaction, and formation)
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74.70.Dd
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(Ternary, quaternary, and multinary compounds)
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61.82.Fk
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(Semiconductors)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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