sumo: Command-line tools for plotting and analysis of periodic ab initio calculations

Ganose, Alex M.; Jackson, Adam J.; Scanlon, David O.

doi:10.21105/joss.00717

Cited by 352 publications

(309 citation statements)

References 9 publications

Supporting

Mentioning

281

Contrasting

Order By: Relevance

“…Plotting of the phonon dispersion curve was performed through the use of the sumo package. 33 Previous computational studies on Sb 2 Se 3 have either used the PBE or HSE06 functionals (with or without dispersion corrections) to describe its structural properties. [34][35][36] PBEsol optimises the structure to within 0.5% of experimental values for the a and c lattice parameters while underestimating the b parameter by just over 2%.…”

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Identifying Raman modes of Sb₂Se₃ and their symmetries using angle-resolved polarised Raman spectra

et al. 2020

Self Cite

View full text Add to dashboard Cite

The physical properties of antimony selenide (Sb 2 Se 3 ) are highly anisotropic. Angle-resolved polarised Raman spectroscopy was employed to characterise oriented crystals and used in conjunction with group theory structural analysis to assign vibrational symmetries to the peaks observed in the Raman spectra.The phonon energies were corroborated via density functional theory (DFT) calculations. Furthermore, a straightforward method is proposed to verify the desirable (001) plane orientation of film growth for device applications via minimisation of the 155 cm À1 peak in the Raman spectrum.

show abstract

Section: Experimental and Computational Detailsmentioning

confidence: 99%

Identifying Raman modes of Sb₂Se₃ and their symmetries using angle-resolved polarised Raman spectra

et al. 2020

Self Cite

View full text Add to dashboard Cite

show abstract

“…37 DOS and band structures were visualized using the sumo package. 38 Band-decomposed charge densities were computed from the highest occupied and lowest unoccupied bands and visualized using VESTA. 39 Optical Diffuse Reflectance Spectroscopy.…”

Section: Dft Calculationsmentioning

confidence: 99%

Hybrid Charge-Transfer Semiconductors: (C₇H₇)SbI₄, (C₇H₇)BiI₄, and Their Halide Congeners

et al. 2019

View full text Add to dashboard Cite

Hybrid metal halides yield highly desirable optoelectronic properties and offer significant opportunity due to their solution processability. This contribution reports a new series of hybrid semiconductors, (C7H7)MX4 (M = Bi 3+ , Sb 3+ ; X = Cl-, Br-, I-), that are composed of edge-sharing MX6 chains separated in space by -stacked tropylium (C7H7 +) cations; the inorganic chains resemble the connectivity of BiI3. The Bi 3+ compounds have blue shifted optical absorptions relative to the Sb 3+ compounds that span the visible and near-IR region. Consistent with observations, DFT calculations reveal that the conduction band is composed of the tropylium cation and valence band primarily the inorganic chain: a charge-transfer semiconductor. The band gaps for both Bi 3+ and Sb 3+ compounds decrease systematically as a function of increasing halide size. These compounds are a rare example of charge transfer semiconductors that also exhibit efficient crystal packing of the organic cations, thus providing an opportunity to study how structural packing affects optoelectronic properties.

show abstract

“…Crystal structures were depicted using the program VESTA, 37 while plots of the electronic and optical properties made use of the sumo package. 38 3 Results and discussions 3.1 Structure Fig. 1 shows the structure of NaSbS 2 , which is monoclinic, and consists of [4+2] Sb-S chains, with the sodium sitting in a distorted octahedral environment.…”

Section: Theoreticalmentioning

confidence: 99%

An experimental and theoretical study into NaSbS₂ as an emerging solar absorber

et al. 2019

Self Cite

View full text Add to dashboard Cite

As photovoltaics have grown to become one of the dominant renewable energy generating technologies, attention has fallen upon thin-film materials as a route to lightweight, flexible and portable solar cells. NaSbS 2 has recently been proposed as a non-toxic, earth abundant solar absorber for thin-film cells. In this study, we use a combined theoretical and experimental approach to characterize and assess the electronic and optical properties of NaSbS 2 as an emerging solar absorber. Our results, utilising two theoretical efficiency metrics, demonstrate that NaSbS 2 may be limited for use in single-junction cells by a forbidden band gap and slow absorption onset. Other features of its electronic structure, however, indicate that the material may still be promising in thermoelectric applications.

show abstract

sumo: Command-line tools for plotting and analysis of periodic ab initio calculations

Cited by 352 publications

References 9 publications

Identifying Raman modes of Sb₂Se₃ and their symmetries using angle-resolved polarised Raman spectra

Identifying Raman modes of Sb₂Se₃ and their symmetries using angle-resolved polarised Raman spectra

Hybrid Charge-Transfer Semiconductors: (C₇H₇)SbI₄, (C₇H₇)BiI₄, and Their Halide Congeners

An experimental and theoretical study into NaSbS₂ as an emerging solar absorber

Contact Info

Product

Resources

About

sumo: Command-line tools for plotting and analysis of periodic ab initio calculations

Cited by 352 publications

References 9 publications

Identifying Raman modes of Sb2Se3 and their symmetries using angle-resolved polarised Raman spectra

Identifying Raman modes of Sb2Se3 and their symmetries using angle-resolved polarised Raman spectra

Hybrid Charge-Transfer Semiconductors: (C7H7)SbI4, (C7H7)BiI4, and Their Halide Congeners

An experimental and theoretical study into NaSbS2 as an emerging solar absorber

Contact Info

Product

Resources

About

Identifying Raman modes of Sb₂Se₃ and their symmetries using angle-resolved polarised Raman spectra

Identifying Raman modes of Sb₂Se₃ and their symmetries using angle-resolved polarised Raman spectra

Hybrid Charge-Transfer Semiconductors: (C₇H₇)SbI₄, (C₇H₇)BiI₄, and Their Halide Congeners

An experimental and theoretical study into NaSbS₂ as an emerging solar absorber