GeSe: Optical Spectroscopy and Theoretical Study of a van der Waals Solar Absorber

Murgatroyd, Philip AE, Smiles, Matthew J ORCID: 0000-0003-2530-5647, Savory, Christopher N, Shalvey, Thomas P, Swallow, Jack EN, Fleck, Nicole ORCID: 0000-0001-7800-056X, Robertson, Craig M ORCID: 0000-0002-4789-7607, Jackel, Frank, Alaria, Jonathan ORCID: 0000-0001-5868-0318, Major, Jonathan D ORCID: 0000-0002-5554-1985
et al (show 2 more authors) (2020) GeSe: Optical Spectroscopy and Theoretical Study of a van der Waals Solar Absorber. CHEMISTRY OF MATERIALS, 32 (7). pp. 3245-3253.

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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.

Item Type: Article
Depositing User: Symplectic Admin
Date Deposited: 18 Mar 2020 08:43
Last Modified: 21 Jan 2023 05:32
DOI: 10.1021/acs.chemmater.0c00453
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