Journal
CHEMISTRY OF MATERIALS
Volume 32, Issue 7, Pages 3245-3253Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.0c00453
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Funding
- Engineering and Physical Sciences Research Council (EPSRC) [EP/L01551X/1, EP/N509693/1]
- EPSRC [EP/N014057/1, EP/N01572X/1, EP/N015800/1, EP/P001513/1, EP/L000202/1, EP/R029431/1]
- EPSRC [EP/R029431/1] Funding Source: UKRI
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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 similar to 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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