Paper editorial updates

docs/JOSS/paper.bib

@@ -1,5 +1,5 @@
 @article{cen_cation_2023,
- title = {Cation Disorder Dominates the Defect Chemistry of High-Voltage {{LiMn}} 1.5 {{Ni}} 0.5 {{O}} 4 ({{LMNO}}) Spinel Cathodes},
+ title = {Cation Disorder Dominates the Defect Chemistry of High-Voltage {{LiMn}}{\textsubscript{1.5}}{{Ni}}{\textsubscript{0.5}}{{O}}{\textsubscript{4}}({{LMNO}}) Spinel Cathodes},
  author = {Cen, Jiayi and Zhu, Bonan and R.~Kavanagh, Se{\'a}n and G.~Squires, Alexander and O.~Scanlon, David},
  year = {2023},
  journal = {Journal of Materials Chemistry A},
@@ -29,12 +29,12 @@ @article{choi_intrinsic_2023
  file = {/Users/kavanase/Zotero/storage/DIGWGHAD/Choi et al_2023_Intrinsic Defects and Their Role in the Phase Transition of Na-Ion Anode.pdf}
 }
 
-@misc{dou_giant_2024,
- title = {Giant {{Band Degeneracy}} via {{Orbital Engineering Enhances Thermoelectric Performance}} from {{Sb2Si2Te6}} to {{Sc2Si2Te6}}},
+@article{dou_giant_2024,
+ title = {Giant {{Band Degeneracy}} via {{Orbital Engineering Enhances Thermoelectric Performance}} from {{Sb{\textsubscript{2}}Si{\textsubscript{2}}Te{\textsubscript{6}}}} to {{Sc{\textsubscript{2}}Si{\textsubscript{2}}Te{\textsubscript{6}}}}},
  author = {Dou, Wenzhen and Spooner, Kieran and Kavanagh, Se{\'a}n and Zhou, Miao and Scanlon, David O.},
  year = {2024},
  month = jan,
- publisher = {{ChemRxiv}},
+ journal = {{ChemRxiv}},
  doi = {10.26434/chemrxiv-2024-hm6vh},
  urldate = {2024-01-18},
  abstract = {The complex interrelationships among thermoelectric parameters mean that a priori design of high-performing materials is difficult. However, band engineering can allow the power factor to be optimized through enhancement of the Seebeck coefficient. Herein, using layered Sb2Si2Te6 and Sc2Si2Te6 as model systems, we comprehensively investigate and compare their thermoelectric properties by employing density functional theory combined with semiclassical Boltzmann transport theory. Our simulations reveal that Sb2Si2Te6 exhibits superior electrical conductivity compared to Sc2Si2Te6 due to lower scattering rates and more pronounced band dispersion. Remarkably, despite Sb2Si2Te6 exhibiting a lower lattice thermal conductivity, the introduction of Sc-d orbitals dramatically increases conduction band degeneracy in Sc2Si2Te6, yielding a significantly improved Seebeck coefficient relative to Sb2Si2Te6. As a result, Sc2Si2Te6 is predicted to achieve an extraordinary dimensionless figure of merit (ZT) of 3.51 at 1000 K, which significantly surpasses the predicted maximum ZT of 2.76 for Sb2Si2Te6 at 900 K. This work suggests that engineering band degeneracy through compositional variation is an effective strategy for improving the thermoelectric performance of layered materials.},
@@ -82,7 +82,7 @@ @article{hyde_lithium_2023
 }
 
 @article{kavanagh_frenkel_2022,
- title = {Frenkel {{Excitons}} in {{Vacancy-Ordered Titanium Halide Perovskites}} ({{Cs2TiX6}})},
+ title = {Frenkel {{Excitons}} in {{Vacancy-Ordered Titanium Halide Perovskites}} ({{Cs{\textsubscript{2}}TiX{\textsubscript{6}}}})},
  author = {Kavanagh, Se{\'a}n R. and Savory, Christopher N. and Liga, Shanti M. and Konstantatos, Gerasimos and Walsh, Aron and Scanlon, David O.},
  year = {2022},
  month = dec,
@@ -151,7 +151,7 @@ @article{kim_carriercapturejl_2020
 }
 
 @article{krajewska_enhanced_2021,
- title = {Enhanced Visible Light Absorption in Layered {{Cs}}{\textsubscript{3}}{{Bi}}{\textsubscript{2}}{{Br}}{\textsubscript{9}} through Mixed-Valence {{Sn}}({\textsc{Ii}})/{{Sn}}({\textsc{Iv}}) Doping},
+ title = {Enhanced Visible Light Absorption in Layered {{Cs}}{\textsubscript{3}}{{Bi}}{\textsubscript{2}}{{Br}}{\textsubscript{9}} through Mixed-Valence {{Sn}}({\textsc{II}})/{{Sn}}({\textsc{IV}}) Doping},
  shorttitle = {Enhanced Visible Light Absorption in Layered {{Cs}} {\textsubscript{3}} {{Bi}} {\textsubscript{2}} {{Br}} {\textsubscript{9}} through Mixed-Valence {{Sn}}(},
  author = {Krajewska, Chantalle J. and Kavanagh, Se{\'a}n R. and Zhang, Lina and Kubicki, Dominik J. and Dey, Krishanu and Ga{\l}kowski, Krzysztof and Grey, Clare P. and Stranks, Samuel D. and Walsh, Aron and Scanlon, David O. and Palgrave, Robert G.},
  year = {2021},
@@ -204,22 +204,25 @@ @article{larsen_atomic_2017
 }
 
 @article{li_computational_2024,
- title = {Computational {{Prediction}} of an {{Antimony-Based}} n-{{Type Transparent Conducting Oxide}}: {{F-Doped Sb2O5}}},
+ title = {Computational {{Prediction}} of an {{Antimony-Based}} n-{{Type Transparent Conducting Oxide}}: {{F-Doped Sb{\textsubscript{2}}O{\textsubscript{5}}}}},
  shorttitle = {Computational {{Prediction}} of an {{Antimony-Based}} n-{{Type Transparent Conducting Oxide}}},
  author = {Li, Ke and Willis, Joe and Kavanagh, Se{\'a}n R. and Scanlon, David O.},
  year = {2024},
  month = mar,
  journal = {Chemistry of Materials},
+ volume = {36},
+ number = {6},
+ pages = {2907--2916},
  publisher = {American Chemical Society},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.3c03257},
- urldate = {2024-03-25},
+ urldate = {2024-04-10},
  abstract = {Transparent conducting oxides (TCOs) possess a unique combination of optical transparency and electrical conductivity, making them indispensable in optoelectronic applications. However, their heavy dependence on a small number of established materials limits the range of devices that they can support. The discovery and development of additional wide bandgap oxides that can be doped to exhibit metallic-like conductivity are therefore necessary. In this work, we use hybrid density functional theory to identify a binary Sb(V) system, Sb2O5, as a promising TCO with high conductivity and transparency when doped with fluorine. We conducted a full point defect analysis, finding F-doped Sb2O5 to exhibit degenerate n-type transparent conducting behavior. The inherently large electron affinity found in antimony oxides also widens their application in organic solar cells. Following our previous work on zinc antimonate, this work provides additional support for designing Sb(V)-based oxides as cost-effective TCOs for a broader range of applications.},
- file = {/Users/kavanase/Zotero/storage/75HBJQ28/Li et al_2024_Computational Prediction of an Antimony-Based n-Type Transparent Conducting.pdf}
+ file = {/Users/kavanase/Zotero/storage/9Q32H4UP/Li et al_2024_Computational Prediction of an Antimony-Based n-Type Transparent Conducting.pdf}
 }
 
 @article{liga_mixed-cation_2023,
- title = {Mixed-{{Cation Vacancy-Ordered Perovskites}} ({{Cs2Ti1}}{\textendash}{{xSnxX6}}; {{X}} = {{I}} or {{Br}}): {{Low-Temperature Miscibility}}, {{Additivity}}, and {{Tunable Stability}}},
+ title = {Mixed-{{Cation Vacancy-Ordered Perovskites}} ({{Cs{\textsubscript{2}}Ti{\textsubscript{1-x}}Sn{\textsubscript{x}}X{\textsubscript{6}}}}; {{X}} = {{I}} or {{Br}}): {{Low-Temperature Miscibility}}, {{Additivity}}, and {{Tunable Stability}}},
  shorttitle = {Mixed-{{Cation Vacancy-Ordered Perovskites}} ({{Cs2Ti1}}{\textendash}{{xSnxX6}}; {{X}} = {{I}} or {{Br}})},
  author = {Liga, Shanti M. and Kavanagh, Se{\'a}n R. and Walsh, Aron and Scanlon, David O. and Konstantatos, Gerasimos},
  year = {2023},
@@ -275,15 +278,15 @@ @article{mosquera-lois_imperfections_2023
  file = {/Users/kavanase/Zotero/storage/HXUPFXNP/Mosquera-Lois et al_2023_Imperfections are not 0 K.pdf}
 }
 
-@misc{mosquera-lois_machine-learning_2024,
+@article{mosquera-lois_machine-learning_2024,
  title = {Machine-Learning Structural Reconstructions for Accelerated Point Defect Calculations},
  author = {{Mosquera-Lois}, Irea and Kavanagh, Se{\'a}n R. and Ganose, Alex M. and Walsh, Aron},
  year = {2024},
  month = jan,
  number = {arXiv:2401.12127},
  eprint = {2401.12127},
  primaryclass = {cond-mat, physics:physics},
- publisher = {{arXiv}},
+ journal = {{arXiv}},
  urldate = {2024-01-23},
  abstract = {Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most stable defect geometries. However, global structure searching is computationally challenging for high-throughput defect studies or materials with complex defect landscapes, like alloys or disordered solids. Here, we tackle this limitation by harnessing a machine-learning surrogate model to qualitatively explore the defect structural landscape. By learning defect motifs in a family of related metal chalcogenide and mixed anion crystals, the model successfully predicts favourable reconstructions for unseen defects in unseen compositions for 90\% of cases, thereby reducing the number of first-principles calculations by 73\%. Using CdSe\$\_x\$Te\$\_\{1-x\}\$ alloys as an exemplar, we train a model on the end member compositions and apply it to find the stable geometries of all inequivalent vacancies for a range of mixing concentrations, thus enabling more accurate and faster defect studies for configurational complex systems.},
  archiveprefix = {arxiv},
@@ -381,7 +384,7 @@ @article{neilson_defap_2022
 }
 
 @article{nicolson_cu2sise3_2023,
- title = {{{Cu2SiSe3}} as a Promising Solar Absorber: Harnessing Cation Dissimilarity to Avoid Killer Antisites},
+ title = {{{Cu{\textsubscript{2}}SiSe{\textsubscript{3}}}} as a Promising Solar Absorber: Harnessing Cation Dissimilarity to Avoid Killer Antisites},
  shorttitle = {{{Cu2SiSe3}} as a Promising Solar Absorber},
  author = {Nicolson, Adair and Kavanagh, Se{\'a}n R. and Savory, Christopher N. and Watson, Graeme W. and Scanlon, David O.},
  year = {2023},
@@ -435,16 +438,16 @@ @article{squires_py-sc-fermi_2023
  file = {/Users/kavanase/Zotero/storage/E2EBAUM5/Squires et al. - 2023 - py-sc-fermi self-consistent Fermi energies and de.pdf}
 }
 
-@misc{togo_textttspglib_2018,
- title = {\${\textbackslash}texttt\{\vphantom\}{{Spglib}}\vphantom\{\}\$: A Software Library for Crystal Symmetry Search},
+@article{togo_textttspglib_2018,
+ title = {{\texttt{spglib}}: A Software Library for Crystal Symmetry Search},
  shorttitle = {\${\textbackslash}texttt\{\vphantom\}{{Spglib}}\vphantom\{\}\$},
  author = {Togo, Atsushi and Tanaka, Isao},
  year = {2018},
  month = aug,
  number = {arXiv:1808.01590},
  eprint = {1808.01590},
  primaryclass = {cond-mat},
- publisher = {{arXiv}},
+ journal = {{arXiv}},
  doi = {10.48550/arXiv.1808.01590},
  urldate = {2023-09-27},
  abstract = {A computer algorithm to search crystal symmetries of crystal structures has been implemented in software \${\textbackslash}texttt\{spglib\}\$. An iterative algorithm is employed to find a set of space group operations that belongs to any one of space group types by accepting certain amount of distortion for input unit cell structures. The source code is distributed under the BSD 3-Clause License that is a permissive free software licence. Although \${\textbackslash}texttt\{spglib\}\$ is a small code, the iteration loops made the source code complicated. The aim of this text is to provide the algorithm details to those people who are interested in inside-\${\textbackslash}texttt\{spglib\}\$. This text is written for \${\textbackslash}texttt\{spglib\}\$ v1.10.4.},
@@ -472,7 +475,7 @@ @article{turiansky_nonrad_2021
 }
 
 @article{wang_four-electron_2023-1,
- title = {Four-Electron Negative-\${{U}}\$ Vacancy Defects in Antimony Selenide},
+ title = {Four-Electron Negative-{\textit{U}} Vacancy Defects in Antimony Selenide},
  author = {Wang, Xinwei and Kavanagh, Se{\'a}n R. and Scanlon, David O. and Walsh, Aron},
  year = {2023},
  month = oct,
@@ -491,14 +494,17 @@ @article{willis_limits_2023
  title = {Limits to {{Hole Mobility}} and {{Doping}} in {{Copper Iodide}}},
  author = {Willis, Joe and Claes, Romain and Zhou, Qi and Giantomassi, Matteo and Rignanese, Gian-Marco and Hautier, Geoffroy and Scanlon, David O.},
  year = {2023},
- month = oct,
+ month = nov,
  journal = {Chemistry of Materials},
- publisher = {{American Chemical Society}},
+ volume = {35},
+ number = {21},
+ pages = {8995--9006},
+ publisher = {American Chemical Society},
  issn = {0897-4756},
  doi = {10.1021/acs.chemmater.3c01628},
- urldate = {2023-10-25},
- abstract = {Over one hundred years have passed since the discovery of the p-type transparent conducting material copper iodide, predating the concept of the ``electron{\textendash}hole'' itself. Supercentenarian status notwithstanding, little is understood about the charge transport mechanisms in CuI. Herein, a variety of modeling techniques are used to investigate the charge transport properties of CuI, and limitations to the hole mobility over experimentally achievable carrier concentrations are discussed. Poor dielectric response is responsible for extensive scattering from ionized impurities at degenerately doped carrier concentrations, while phonon scattering is found to dominate at lower carrier concentrations. A phonon-limited hole mobility of 162 cm2 V{\textendash}1 s{\textendash}1 is predicted at room temperature. The simulated charge transport properties for CuI are compared to existing experimental data, and the implications for future device performance are discussed. In addition to charge transport calculations, the defect chemistry of CuI is investigated with hybrid functionals, revealing that reasonably localized holes from the copper vacancy are the predominant source of charge carriers. The chalcogens S and Se are investigated as extrinsic dopants, where it is found that despite relatively low defect formation energies, they are unlikely to act as efficient electron acceptors due to the strong localization of holes and subsequent deep transition levels.},
- file = {/Users/kavanase/Zotero/storage/Y9EHVRSY/acs.chemmater.html}
+ urldate = {2024-04-10},
+ abstract = {Over one hundred years have passed since the discovery of the p-type transparent conducting material copper iodide, predating the concept of the ``electron--hole'' itself. Supercentenarian status notwithstanding, little is understood about the charge transport mechanisms in CuI. Herein, a variety of modeling techniques are used to investigate the charge transport properties of CuI, and limitations to the hole mobility over experimentally achievable carrier concentrations are discussed. Poor dielectric response is responsible for extensive scattering from ionized impurities at degenerately doped carrier concentrations, while phonon scattering is found to dominate at lower carrier concentrations. A phonon-limited hole mobility of 162 cm2 V--1 s--1 is predicted at room temperature. The simulated charge transport properties for CuI are compared to existing experimental data, and the implications for future device performance are discussed. In addition to charge transport calculations, the defect chemistry of CuI is investigated with hybrid functionals, revealing that reasonably localized holes from the copper vacancy are the predominant source of charge carriers. The chalcogens S and Se are investigated as extrinsic dopants, where it is found that despite relatively low defect formation energies, they are unlikely to act as efficient electron acceptors due to the strong localization of holes and subsequent deep transition levels.},
+ file = {/Users/kavanase/Zotero/storage/IXIEWT7W/Willis et al_2023_Limits to Hole Mobility and Doping in Copper Iodide.pdf}
 }
 
 @article{willis_possibility_2023,
@@ -809,15 +815,15 @@ @article{cp2k
  URL = {https://doi.org/10.1063/5.0007045},
  eprint = {https://doi.org/10.1063/5.0007045}
 }
-@misc{wang_upper_2024,
- title = {Upper Efficiency Limit of {{Sb2Se3}} Solar Cells},
+@article{wang_upper_2024,
+ title = {Upper Efficiency Limit of {{Sb{\textsubscript{2}}Se{\textsubscript{3}}}} Solar Cells},
  author = {Wang, Xinwei and Kavanagh, Se{\'a}n R. and Scanlon, David O. and Walsh, Aron},
  year = {2024},
  month = feb,
  number = {arXiv:2402.04434},
  eprint = {2402.04434},
  primaryclass = {cond-mat},
- publisher = {{arXiv}},
+ journal = {{arXiv}},
  doi = {10.48550/arXiv.2402.04434},
  urldate = {2024-02-22},
  abstract = {Antimony selenide (Sb2Se3) is at the forefront of an emerging class of sustainable photovoltaic materials. Despite notable developments over the past decade, the light-to-electricity conversion efficiency of Sb2Se3 has reached a plateau of {\textasciitilde}10\%. Is this an intrinsic limitation of the material or is there scope to rival the success of metal halide perovskite solar cells? Here we assess the trap-limited conversion efficiency of Sb2Se3. First-principles defect analysis of the hole and electron capture rates for point defects demonstrates the critical role of vacancies as active recombination centres. We predict an upper limit of 25\% efficiency in Sb2Se3 grown under optimal equilibrium conditions where the concentrations of charged vacancies are minimised. We further reveal how the detrimental effect of Se vacancies can be reduced by extrinsic oxygen passivation, highlighting a pathway to achieve high-performance metal selenide solar cells close to the thermodynamic limit.},
@@ -827,7 +833,7 @@ @misc{wang_upper_2024
 }
 
 @article{yuan_discovery_2024,
- title = {Discovery of the {{Zintl-phosphide BaCd2P2}} as a Long Carrier Lifetime and Stable Solar Absorber},
+ title = {Discovery of the {{Zintl-phosphide BaCd{\textsubscript{2}}P{\textsubscript{2}}}} as a Long Carrier Lifetime and Stable Solar Absorber},
  author = {Yuan, Zhenkun and Dahliah, Diana and Hasan, Muhammad Rubaiat and Kassa, Gideon and Pike, Andrew and Quadir, Shaham and Claes, Romain and Chandler, Cierra and Xiong, Yihuang and Kyveryga, Victoria and Yox, Philip and Rignanese, Gian-Marco and Dabo, Ismaila and Zakutayev, Andriy and Fenning, David P. and Reid, Obadiah G. and Bauers, Sage and Liu, Jifeng and Kovnir, Kirill and Hautier, Geoffroy},
  year = {2024},
  month = mar,
@@ -840,7 +846,7 @@ @article{yuan_discovery_2024
 }
 
 @article{broberg_high-throughput_2023,
- title = {High-Throughput Calculations of Charged Point Defect Properties with Semi-Local Density Functional Theory---Performance Benchmarks for Materials Screening Applications},
+ title = {High-Throughput Calculations of Charged Point Defect Properties with Semi-Local Density Functional Theory – Performance Benchmarks for Materials Screening Applications},
  author = {Broberg, Danny and Bystrom, Kyle and Srivastava, Shivani and Dahliah, Diana and Williamson, Benjamin A. D. and Weston, Leigh and Scanlon, David O. and Rignanese, Gian-Marco and Dwaraknath, Shyam and Varley, Joel and Persson, Kristin A. and Asta, Mark and Hautier, Geoffroy},
  year = {2023},
  month = may,