Surfaxe: Systematic surface calculations

Brlec, Katarina; Davies, Daniel; Scanlon, David O.

doi:10.21105/joss.03171

Cited by 18 publications

(20 citation statements)

References 5 publications

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“…24 Defect formation energies were calculated according to the Lany-Zunger correction scheme, [42][43][44][45] thermodynamic stability analysis computed with the CPLAP soware, 46 charge transport properties calculated using the AMSET code, 47 absorption calculations performed using the independent particle approximation (IPA), the electric dipole approximation 48 and the Williams-Lax theory, [49][50][51] and the surface band alignment calculations were performed using the SURFAXE code. 52 Further details on the computational methods can be found in the ESI. †…”

Section: Methodsmentioning

confidence: 99%

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

et al. 2022

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Section: Methodsmentioning

confidence: 99%

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

et al. 2022

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“…29−31 The surfaxe package was used to cleave the surface slabs. 32 All zero-dipole symmetric slabs up to a maximum Miller index of two were considered in this study. The (001) surface was added, and the (1−12) and (−211) surfaces replaced the (112) and (211) surfaces as they were observed on selected area electron diffraction (SAED) patterns by Iwase et al 19,20 The pairs of positive and negative index surfaces were identical, but the negative index slabs were included for consistency with experimentally reported nomenclature.…”

Section: ■ Computational Methodologymentioning

confidence: 99%

“…The surfaxe package was used to cleave the surface slabs . All zero-dipole symmetric slabs up to a maximum Miller index of two were considered in this study.…”

Section: Computational Methodologymentioning

confidence: 99%

Understanding the Photocatalytic Activity of La₅Ti₂AgS₅O₇ and La₅Ti₂CuS₅O₇ for Green Hydrogen Production: Computational Insights

Brlec

Kavanagh

Savory

et al. 2022

ACS Appl. Energy Mater.

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Green production of hydrogen is possible with photocatalytic water splitting, where hydrogen is produced while water is reduced by using energy derived from light. In this study, density functional theory (DFT) is employed to gain insights into the photocatalytic performance of La 5 Ti 2 AgS 5 O 7 and La 5 Ti 2 CuS 5 O 7 —two emerging candidate materials for water splitting. The electronic structure of both bulk materials was calculated by using hybrid DFT, which indicated the band gaps and charge carrier effective masses are suitable for photocatalytic water splitting. Notably, the unique one-dimensional octahedral TiO x S 6– x and tetragonal MS 4 channels formed provide a structural separation for photoexcited charge carriers which should inhibit charge recombination. Band alignments of surfaces that appear on the Wulff constructions of 12 nonpolar symmetric surface slabs were calculated by using hybrid DFT for each of the materials. All surfaces of La 5 Ti 2 AgS 5 O 7 have band edge positions suitable for hydrogen evolution; however, the small overpotentials on the largest facets likely decrease the photocatalytic activity. In La 5 Ti 2 CuS 5 O 7 , 72% of the surface area can support oxygen evolution thermodynamically and kinetically. Based on their similar electronic structures, La 5 Ti 2 AgS 5 O 7 and La 5 Ti 2 CuS 5 O 7 could be effectively employed in Z-scheme photocatalytic water splitting.

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“…24 Defect formation energies were calculated according to the Lany-Zunger correction scheme, [42][43][44][45] thermodynamic stability analysis computed with the CPLAP software, 46 charge transport properties calculated using the AMSET code, 47 absorption calculations performed using the independent particle approximation (IPA), the electric dipole approximation 48 and the Williams-Lax theory, [49][50][51] and the surface band alignment calculations were performed using the SUR-FAXE code. 52 Further details on the computational methods can be found in the ESI. †…”

Section: Methodsmentioning

confidence: 99%

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Willis

Bravić

Schnepf

et al. 2022

Preprint

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Phosphides are interesting candidates for hole transport materials and p-type transparent conducting applications, capable of achieving greater valence band dispersion than their oxide counterparts due to the higher lying energy and increased size of the P 3p orbital. After computational identification of the indirect-gap semiconductor CaCuP as a promising candidate, we now report reactive sputter deposition of phase-pure p-type CaCuP thin films. Their intrinsic hole concentration and hole mobility exceed 1e20 cm-3 and 35 cm2/Vs at room temperature, respectively. Transport calculations indicate potential for even higher mobilities. Copper vacancies are identified as the main source of conductivity, displaying markedly different behaviour compared to typical p-type transparent conductors, leading to improved electronic properties. The optical transparency of CaCuP films is lower than expected from first principles calculations of phonon-mediated indirect transitions. This discrepancy could be partly attributed to crystalline imperfections within the films, increasing the strength of indirect transitions. We determine the transparent conductor figure of merit of CaCuP films as a function of composition, revealing links between stoichiometry, crystalline quality, and opto-electronic properties. These findings provide a promising initial assessment of the viability of CaCuP as a p-type transparent contact.

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Surfaxe: Systematic surface calculations

Cited by 18 publications

References 5 publications

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Understanding the Photocatalytic Activity of La₅Ti₂AgS₅O₇ and La₅Ti₂CuS₅O₇ for Green Hydrogen Production: Computational Insights

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

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Surfaxe: Systematic surface calculations

Cited by 18 publications

References 5 publications

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

Understanding the Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7 for Green Hydrogen Production: Computational Insights

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

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Understanding the Photocatalytic Activity of La₅Ti₂AgS₅O₇ and La₅Ti₂CuS₅O₇ for Green Hydrogen Production: Computational Insights