Transport and optical properties of the chiral semiconductor Ag3 AuSe2
Abstract Previous band structure calculations predicted Ag3 AuSe2 to be a semiconductor with a band gap of approximately 1 eV. Here, we report single crystal growth of Ag3 AuSe2 and its transport and optical properties. Single crystals of Ag3 AuSe2 were synthesized by slow‐cooling from the melt, and grain sizes were confirmed to be greater than 2 mm using electron backscatter diffraction. Optical and transport measurements reveal that Ag3 AuSe2 is a highly resistive semiconductor with a band gap and activation energy around 0.3 eV. Our first‐principles calculations show that the experimentally determined band gap lies between the predicted band gaps from GGA and hybrid functionals. We predict band inversion to be possible by applying tensile strain. The sensitivity of the gap to Ag/Au ordering, chemical substitution, and heat treatment merit further investigation..
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2022 |
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| Erschienen: |
2022 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:648 |
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| Enthalten in: |
Zeitschrift für anorganische und allgemeine Chemie - 648(2022), 15 |
| Beteiligte Personen: |
Won, Juyeon [VerfasserIn] |
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| BKL: |
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| Anmerkungen: |
© 2022 Wiley‐VCH GmbH |
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| Umfang: |
6 |
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| doi: |
10.1002/zaac.202200055 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| 520 | |a Abstract Previous band structure calculations predicted Ag3 AuSe2 to be a semiconductor with a band gap of approximately 1 eV. Here, we report single crystal growth of Ag3 AuSe2 and its transport and optical properties. Single crystals of Ag3 AuSe2 were synthesized by slow‐cooling from the melt, and grain sizes were confirmed to be greater than 2 mm using electron backscatter diffraction. Optical and transport measurements reveal that Ag3 AuSe2 is a highly resistive semiconductor with a band gap and activation energy around 0.3 eV. Our first‐principles calculations show that the experimentally determined band gap lies between the predicted band gaps from GGA and hybrid functionals. We predict band inversion to be possible by applying tensile strain. The sensitivity of the gap to Ag/Au ordering, chemical substitution, and heat treatment merit further investigation. | ||
| 700 | 1 | |a Kim, Soyeun |4 aut | |
| 700 | 1 | |a Gutierrez‐Amigo, Martin |4 aut | |
| 700 | 1 | |a Bettler, Simon |4 aut | |
| 700 | 1 | |a Lee, Bumjoo |4 aut | |
| 700 | 1 | |a Son, Jaeseok |4 aut | |
| 700 | 1 | |a Won Noh, Tae |4 aut | |
| 700 | 1 | |a Errea, Ion |4 aut | |
| 700 | 1 | |a Vergniory, Maia G. |4 aut | |
| 700 | 1 | |a Abbamonte, Peter |4 aut | |
| 700 | 1 | |a Mahmood, Fahad |4 aut | |
| 700 | 1 | |a Shoemaker, Daniel P. |4 aut | |
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