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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1021/acs.chemmater.0c00453
|2 doi
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|a pubmed24n1029.xml
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|a (DE-627)NLM308930223
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|a (NLM)32308255
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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1 |
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|a Murgatroyd, Philip A E
|e verfasserin
|4 aut
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| 245 |
1 |
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|a GeSe
|b Optical Spectroscopy and Theoretical Study of a van der Waals Solar Absorber
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Revised 23.04.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2020 American Chemical Society.
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|a The van der Waals material GeSe is a potential solar absorber, but its optoelectronic properties are not yet fully understood. Here, through a combined theoretical and experimental approach, the optoelectronic and structural properties of GeSe are determined. A fundamental absorption onset of 1.30 eV is found at room temperature, close to the optimum value according to the Shockley-Queisser detailed balance limit, in contrast to previous reports of an indirect fundamental transition of 1.10 eV. The measured absorption spectra and first-principles joint density of states are mutually consistent, both exhibiting an additional distinct onset ∼0.3 eV above the fundamental absorption edge. The band gap values obtained from first-principles calculations converge, as the level of theory and corresponding computational cost increases, to 1.33 eV from the quasiparticle self-consistent GW method, including the solution to the Bethe-Salpeter equation. This agrees with the 0 K value determined from temperature-dependent optical absorption measurements. Relaxed structures based on hybrid functionals reveal a direct fundamental transition in contrast to previous reports. The optoelectronic properties of GeSe are resolved with the system described as a direct semiconductor with a 1.30 eV room temperature band gap. The high level of agreement between experiment and theory encourages the application of this computational methodology to other van der Waals materials
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|a Journal Article
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|a Smiles, Matthew J
|e verfasserin
|4 aut
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1 |
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|a Savory, Christopher N
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Shalvey, Thomas P
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Swallow, Jack E N
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Fleck, Nicole
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Robertson, Craig M
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Jäckel, Frank
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Alaria, Jonathan
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Major, Jonathan D
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Scanlon, David O
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Veal, Tim D
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Chemistry of materials : a publication of the American Chemical Society
|d 1998
|g 32(2020), 7 vom: 14. Apr., Seite 3245-3253
|w (DE-627)NLM098194763
|x 0897-4756
|7 nnns
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| 773 |
1 |
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|g volume:32
|g year:2020
|g number:7
|g day:14
|g month:04
|g pages:3245-3253
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|u http://dx.doi.org/10.1021/acs.chemmater.0c00453
|3 Volltext
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