{"id":674,"date":"2017-09-10T19:48:09","date_gmt":"2017-09-10T19:48:09","guid":{"rendered":"http:\/\/davidscanlon.com\/?page_id=674"},"modified":"2024-10-15T12:05:48","modified_gmt":"2024-10-15T12:05:48","slug":"software","status":"publish","type":"page","link":"https:\/\/davidscanlon.com\/?page_id=674","title":{"rendered":"Software"},"content":{"rendered":"
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doped<\/a><\/h2>\n<\/div>\n

<\/a><\/p>\n

Written by Se\u00e1n Kavanagh<\/a>, along with contributions from group members (and alumni) Alex Squires<\/a>, Adair Nicolson<\/a>, Irea Mosquera-Lois<\/a>, Alex Ganose<\/a>, and Bonan Zhu<\/a>, doped<\/a> is a Python package for managing solid-state defect calculations, with functionality to generate defect structures and relevant competing phases (for chemical potentials), interface with
\nShakeNBreak<\/a> for defect structure-searching (see below), write VASP input files for defect supercell calculations, and automatically parse and analyse the results.<\/p>\n

<\/a><\/p>\n

<\/p>\n

Tutorials showing the code functionality and usage are provided on the doped documentation site<\/a>.<\/p>\n

If you use doped<\/b> in your work, please cite the JOSS paper:<\/p>\n

S. R. Kavanagh et al. doped: Python toolkit for robust and repeatable charged defect supercell calculations, Journal of Open Source Software 9 (96), 6433, 2024<\/p>\n

Publications using doped<\/h3>\n

See the updated list on the doped documentation site<\/a>!<\/p>\n

    \n
  1. X. Wang et al. Upper efficiency limit of Sb2<\/sub>Se3<\/sub> solar cells<\/b> arXiv<\/a> 2024<\/li>\n
  2. I. Mosquera-Lois et al. Machine-learning structural reconstructions for accelerated point defect calculations<\/b> arXiv<\/a> 2024<\/li>\n
  3. W. Dou et al. Giant Band Degeneracy via Orbital Engineering Enhances Thermoelectric Performance from Sb2<\/sub>Si2<\/sub>Te6<\/sub> to Sc2<\/sub>Si2<\/sub>Te6<\/sub><\/b> ChemRxiv<\/a> 2024<\/li>\n
  4. K. Li et al. Computational Prediction of an Antimony-based n-type Transparent Conducting Oxide: F-doped Sb2<\/sub>O5<\/sub><\/b> Chemistry of Materials<\/a> 2023<\/li>\n
  5. X. Wang et al. Four-electron negative-U vacancy defects in antimony selenide<\/b> Physical Review B<\/a> 2023<\/li>\n
  6. Y. Kumagai et al. Alkali Mono-Pnictides: A New Class of Photovoltaic Materials by Element Mutation<\/b> PRX Energy<\/a> 2023<\/li>\n
  7. S. M. Liga & S. R. Kavanagh, A. Walsh, D. O. Scanlon, G. Konstantatos Mixed-Cation Vacancy-Ordered Perovskites (Cs2<\/sub>Ti1\u2013x<\/sub>Snx<\/sub>X6<\/sub>; X = I or Br): Low-Temperature Miscibility, Additivity, and Tunable Stability<\/b> Journal of Physical Chemistry C<\/a> 2023<\/li>\n
  8. A. T. J. Nicolson et al. Cu2<\/sub>SiSe3<\/sub> as a promising solar absorber: harnessing cation dissimilarity to avoid killer antisites<\/b> Journal of Materials Chemistry A<\/a> 2023<\/li>\n
  9. Y. W. Woo, Z. Li, Y-K. Jung, J-S. Park, A. Walsh Inhomogeneous Defect Distribution in Mixed-Polytype Metal Halide Perovskites<\/b> ACS Energy Letters<\/a> 2023<\/li>\n
  10. P. A. Hyde et al. Lithium Intercalation into the Excitonic Insulator Candidate Ta2<\/sub>NiSe5<\/sub><\/b> Inorganic Chemistry<\/a> 2023<\/li>\n
  11. J. Willis, K. B. Spooner, D. O. Scanlon On the possibility of p-type doping in barium stannate<\/b> Applied Physics Letters<\/a> 2023<\/li>\n
  12. J. Cen et al. Cation disorder dominates the defect chemistry of high-voltage LiMn1.5<\/sub>Ni0.5<\/sub>O4<\/sub> (LMNO) spinel cathodes<\/b> Journal of Materials Chemistry A<\/a> 2023<\/li>\n
  13. J. Willis & R. Claes et al. Limits to Hole Mobility and Doping in Copper Iodide<\/b> Chemistry of Materials<\/a> 2023<\/li>\n
  14. I. Mosquera-Lois & S. R. Kavanagh, A. Walsh, D. O. Scanlon Identifying the ground state structures of point defects in solids<\/b> npj Computational Materials<\/a> 2023<\/li>\n
  15. Y. T. Huang & S. R. Kavanagh et al. Strong absorption and ultrafast localisation in NaBiS2<\/sub> nanocrystals with slow charge-carrier recombination<\/b> Nature Communications<\/a> 2022<\/li>\n
  16. S. R. Kavanagh, D. O. Scanlon, A. Walsh, C. Freysoldt Impact of metastable defect structures on carrier recombination in solar cells<\/b> Faraday Discussions<\/a> 2022<\/li>\n
  17. Y-S. Choi et al. Intrinsic Defects and Their Role in the Phase Transition of Na-Ion Anode Na2<\/sub>Ti3<\/sub>O7<\/sub><\/b> ACS Applied Energy Materials<\/a> 2022<\/li>\n
  18. S. R. Kavanagh, D. O. Scanlon, A. Walsh Rapid Recombination by Cadmium Vacancies in CdTe<\/b> ACS Energy Letters<\/a> 2021<\/li>\n
  19. C. J. Krajewska et al. Enhanced visible light absorption in layered Cs3<\/sub>Bi2<\/sub>Br9<\/sub> through mixed-valence Sn(II)\/Sn(IV) doping<\/b> Chemical Science<\/a> 2021<\/li>\n
    \n
    \n

    ThermoParser<\/a><\/h2>\n<\/div>\n

    <\/a><\/p>\n

    Written by Kieran Spooner<\/a>, along with contributions from alumni Maud Einhorn<\/a> and Daniel Davies<\/a>, ThermoParser<\/a> is a Python package for analysing electronic and thermal transport properties, through unifying data from diverse codes and providing CLI and Python interfaces to simply and transparently retrieve data, calculate emergent properties and produce publication-ready visualisations.<\/p>\n

    <\/a><\/p>\n

    <\/p>\n

    Tutorials showing the code functionality and usage are provided on the ThermoParser<\/b> documentation site<\/a>.<\/p>\n

    If you use ThermoParser<\/b> in your work, please cite the JOSS paper:<\/p>\n

    Spooner, K. B., Einhorn, M., Davies, D. W., & Scanlon, D. O.<\/u><\/b> ThermoParser: Streamlined Analysis of Thermoelectric Properties<\/a> Journal of Open Source Software<\/i> 2024<\/b>, 9(97), 6340. <\/p>\n

    Publications using ThermoParser<\/h3>\n

    This list includes references under the previous name, ThermoPlotter<\/b>.<\/p>\n

      \n
    1. Dou W., Spooner K. B., Kavanagh S. R., Zhou M. & Scanlon, D. O.<\/u><\/b> Band Degeneracy and Anisotropy Enhances Thermoelectric Performance from Sb2<\/sub>Si2<\/sub>Te6<\/sub> to Sc2<\/sub>Si2<\/sub>Te6<\/sub><\/a> Journal of the American Chemical Society<\/i> 2024<\/b>, 146(26), 17679. <\/li>\n
    2. Hachmioune S., Ganose A. M., Sullivan M. B. & Scanlon, D. O.<\/u><\/b> Exploring the Thermoelectric Potential of MgB4<\/sub>: Electronic Band Structure, Transport Properties, and Defect Chemistry<\/a> Chemistry of Materials<\/i> 2024<\/b>, 36(12), 6062.<\/li>\n
    3. Huo L. & Savory C. N. Assessing the Electronic and Optical Properties of Lanthanum Diselenide: a Computational Study<\/a> Journal of Materials Chemistry C<\/i> 2024<\/b> <\/li>\n
    4. Li K., Willis J., Kavanagh S. R. & Scanlon, D. O.<\/u><\/b> Computational Prediction of an Antimony-Based n-Type Transparent Conducting Oxide: F-Doped Sb2<\/sub>O5<\/sub><\/a> Chemistry of Materials<\/i> 2024<\/b>, 36(6), 2907. <\/li>\n
    5. Yeganeh M. & Fakhrabad D. V. Lattice Thermal Conductivity and Thermoelectric Properties of Two-Dimensional Honeycomb Monolayer of CdO<\/a> Solid State Communications<\/i> 2024<\/b>, 378, 115391.<\/li>\n
    6. Han D., Zhu B., Cai Z., Spooner K. B., Rudel S. S., Schnick W., Bein T., Scanlon, D. O.<\/u><\/b> & Ebert H. Discovery of Multi-Anion Antiperovskites X6<\/sub>NFSn2<\/sub> (X= Ca, Sr) as Promising Thermoelectric Materials by Computational Screening<\/a> Matter.<\/i> 2024<\/b>, 7(1), 158.<\/li>\n
    7. Fu Y., Lohan H., Righetto M., Huang Y. T., Kavanagh S. R., Cho C. W., Zelewski S. J., Woo Y. W., Demetriou H., McLachlan M. A., Heutz S., Piot B. A., Scanlon, D. O.<\/u><\/b>, Rao, A., Herz, L. M., Walsh, A. & Hoye, R. L. Z. Factors Enabling Delocalized Charge-Carriers in Pnictogen-Based Solar Absorbers: in-Depth Investigation into CuSbSe2<\/sub>.<\/a> arXiv<\/i> 2024<\/b>.<\/li>\n
    8. Willis J., Spooner K. B. & Scanlon, D. O.<\/u><\/b> On the Possibility of p-Type Doping in Barium Stannate<\/a> Applied Physics Letters.<\/i> 2023<\/b>, 123(16), 162103. <\/li>\n
    9. Zeeshan M., Vishwakarma C. K. & Mani B. K. First-Principles Study of Disordered Half-Heusler Alloys XFe0.5<\/sub>Ni0.5<\/sub>Sn (X = Nb, Ta) as Thermoelectric Prospects <\/a> arXiv<\/i> 2023<\/b>. <\/li>\n
    10. Rodriguez L. H., Spooner K.B., Einhorn M. & Scanlon, D. O.<\/u><\/b> Sr2<\/sub>Sb2<\/sub>O7<\/sub>: a Novel Earth Abundant Oxide Thermoelectric<\/a> Journal of Materials Chemistry C<\/i> 2023<\/b>, 11(27), 9124.<\/li>\n
    11. Brlec K., Spooner K. B., Skelton J. M. & Scanlon, D. O.<\/u><\/b> Y2<\/sub>Ti2<\/sub>O5<\/sub>S2<\/sub> — a Promising n-Type Oxysulphide for Thermoelectric Applications<\/a> Journal of Materials Chemistry A.<\/i> 2022<\/b>, 10(32) 16813.<\/li>\n
    12. Spooner K.B., Ganose A.M., Leung W.W., Buckeridge J., Williamson B.A., Palgrave R.G. & Scanlon, D. O.<\/u><\/b> BaBi2<\/sub>O6<\/sub>: a Promising n-Type Thermoelectric Oxide with the PbSb2<\/sub>O6<\/sub> Crystal Structure<\/a> Chemistry of Materials<\/i> 2021<\/b>, 33(18), 7441.<\/li>\n
    13. Kavanagh S. R., Savory C. N., Scanlon, D. O.<\/u><\/b> & Walsh A. Hidden Spontaneous Polarisation in the Chalcohalide Photovoltaic Absorber Sn2<\/sub>SbS2<\/sub>I3<\/sub><\/a> Materials Horizons<\/i> 2021<\/b>, 8(10), 2709.<\/li>\n
    14. Spooner, K. B., Ganose, A. M. & Scanlon, D. O.<\/u><\/b> Assessing the Limitations of Transparent Conducting Oxides as Thermoelectrics<\/a> Journal of Materials Chemistry A<\/i> 2020<\/b>, 8(24), 11948.<\/li>\n
      \n<\/ol>\n<\/ol>\n
      \n

      easyunfold<\/a><\/h2>\n<\/div>\n

      Written by Bonan Zhu<\/a> and Se\u00e1n Kavanagh<\/a>, easyunfold<\/a><\/b> is a simple, easy-to-use, yet powerful and flexible tool which implements the band structure unfolding workflow using plane-wave DFT codes (such as VASP or CASTEP), all the way from input file generation to publication-quality plotting, as
      \nwell as carrier effective mass analysis.<\/p>\n

      Tutorials showing the code functionality and usage are provided on the easyunfold documentation site<\/a>.<\/p>\n

      <\/p>\n

      <\/p>\n

      Publications using easyunfold<\/b><\/h3>\n

      See the updated list on the easyunfold documentation site<\/a>!<\/p>\n

        \n
      1. S. M. Liga & S. R. Kavanagh, A. Walsh, D. O. Scanlon, G. Konstantatos Mixed-Cation Vacancy-Ordered Perovskites (Cs2<\/sub>Ti1\u2013x<\/sub>Snx<\/sub>X6<\/sub>; X = I or Br): Low-Temperature Miscibility, Additivity, and Tunable Stability<\/b> Journal of Physical Chemistry C<\/a> 2023<\/li>\n
      2. A. T. J. Nicolson et al. Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2<\/sub>SbS2<\/sub>I3<\/sub><\/b> Journal of the Americal Chemical Society<\/a> 2023<\/li>\n
      3. Y. T. Huang & S. R. Kavanagh et al. Strong absorption and ultrafast localisation in NaBiS2<\/sub> nanocrystals with slow charge-carrier recombination<\/b> Nature Communications<\/a> 2022<\/li>\n
      4. Y. Wang & S. R. Kavanagh et al. Cation disorder engineering yields AgBiS2<\/sub> nanocrystals with enhanced optical absorption for efficient ultrathin solar cells<\/b> Nature Photonics<\/a> 2022 (Early version)<\/li>\n<\/ol>\n
        \n
        \n

        ShakeNBreak<\/a><\/h2>\n<\/div>\n

        Written by Se\u00e1n Kavanagh<\/a> and
        \n        Irea Mosquera-Lois<\/a>, ShakeNBreak<\/a><\/b> (“SnB”) implements the defect structure-searching approach detailed in ‘Identifying the Ground State Structures of Defects in Solids<\/a>‘, npj Comput Mater<\/i> 9, 25, 2023. This method employing chemically-guided bond distortions to locate ground-state and metastable structures of point defects in solid materials.<\/p>\n

        Main features include:<\/p>\n

          \n
        1. Defect structure generation:<\/li>\n