Atomic and electronic structures of I-V-VI2 ternary chalcogenides
p. 51-56
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oai:112.137.131.14:VNU_123-579822017-09-30T19:58:16Z Atomic and electronic structures of I-V-VI2 ternary chalcogenides Hoang, Khang Subhendra D. Mahanti Ternary chalcogenide I-V-VI2 Electronic structure First-principles calculations p. 51-56 Atomic and electronic structures of I-V-VI2 (I ¼ Na, K, Ag, Cu, Au; V ¼ As, Sb, Bi; VI ¼ S, Se, Te) are studied using first-principles hybrid density functional calculations. We find that the strong hybridization between the trivalent cation (As, Sb, and Bi) p states and the divalent anion (S, Se, and Te) p states tends to introduce electronic states in the band gap or pseudogap region and drive the systems toward metallicity. The atomic ordering on the cation sublattice of the ternary chalcogenides, therefore, has a strong impact on the energetics and the electronic structure in the neighborhood of the Fermi level as it determines if a certain atomic configuration is favorable to the highly directional cation p-anion p interaction. Besides these p states, the s state (in the case of Na and K) or the s and d states (Ag, Cu, and Au) can also play an important role in the band-gap formation. Our study suggests how to manipulate the electronic structure of these ternary compounds such that they show desired features for different applications by modifying their atomic structure and/or by changing their constituent element(s). 2017-08-23T08:30:17Z 2017-08-23T08:30:17Z 2016 Article 2468-2284 http://repository.vnu.edu.vn/handle/VNU_123/57982 en application/pdf ĐHQGHN |
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Vietnam National University, Hanoi |
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VNU Digital Repository |
| language |
English |
| topic |
Ternary chalcogenide I-V-VI2 Electronic structure First-principles calculations |
| spellingShingle |
Ternary chalcogenide I-V-VI2 Electronic structure First-principles calculations Hoang, Khang Subhendra D. Mahanti Atomic and electronic structures of I-V-VI2 ternary chalcogenides |
| description |
p. 51-56 |
| format |
Article |
| author |
Hoang, Khang Subhendra D. Mahanti |
| author_facet |
Hoang, Khang Subhendra D. Mahanti |
| author_sort |
Hoang, Khang |
| title |
Atomic and electronic structures of I-V-VI2 ternary chalcogenides |
| title_short |
Atomic and electronic structures of I-V-VI2 ternary chalcogenides |
| title_full |
Atomic and electronic structures of I-V-VI2 ternary chalcogenides |
| title_fullStr |
Atomic and electronic structures of I-V-VI2 ternary chalcogenides |
| title_full_unstemmed |
Atomic and electronic structures of I-V-VI2 ternary chalcogenides |
| title_sort |
atomic and electronic structures of i-v-vi2 ternary chalcogenides |
| publisher |
ĐHQGHN |
| publishDate |
2017 |
| url |
http://repository.vnu.edu.vn/handle/VNU_123/57982 |
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1680962823772962816 |