Automated Author Profile

Novoselov, Kostya S.

Department of Materials Science and Engineering, National University of Singapore, Singapore, 03-09 EA, SingaporeInstitute for Functional Intelligent Materials, National University of Singapore, Singapore, 117544, SingaporeNational Graphene Institute (NGI), University of Manchester, Manchester, M13 9PL, UK

Current S-Index

3.6

Sum of Dataset Indices for all datasets

Average Dataset Index per Dataset

1.8

Average Dataset Index per dataset

Total Datasets

2

Total datasets for this author

Average FAIR Score

88.5%

Average FAIR Score per dataset

Total Citations

3

Total citations to the author's datasets

Total Mentions

0

Total mentions of the author's datasets

S-Index Interpretation

S-Index Over Time

Cumulative Citations Over Time

Cumulative Mentions Over Time

Datasets

Substrate-aware computational design of two-dimensional materials

Two-dimensional (2D) materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite their widespread use in combination with substrates in practical applications, including the fabrication process and final device assembly, computational studies often neglect the effects of substrate interactions for simplicity. In this record, we provide the results of the computational study of the stable 2D molybdenum-sulfur (Mo-S) structures on a c-cut sapphire (Al₂O₃). In particular, we provide the results of the evolutionary search in the Mo-S / Al₂O₃ (0001) system, the machine learning interatomic potential (MLIP) used for local relaxation of the systems during the evolutionary search together with its training set, post-processing data on electronic and phonon band structures of the stable 2D Mo-S structures, and the predicted stability patterns from the perspective of CVD synthesis.

Authors

  • Mazitov, Arslan ;
  • Kruglov, Ivan ;
  • Yanilkin, Alexey V. ;
  • Arsenin, Aleksey V. ;
  • Volkov, Valentyn S. ;
  • Kvashnin, Dmitry G. ;
  • Oganov, Artem R. ;
  • Novoselov, Kostya S.
2 Citations0 Mentions88% FAIR2.9 Dataset Index
10.24435/materialscloud:8q-a12024

Substrate-aware computational design of two-dimensional materials

Two-dimensional (2D) materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite their widespread use in combination with substrates in practical applications, including the fabrication process and final device assembly, computational studies often neglect the effects of substrate interactions for simplicity. In this record, we provide the results of the computational study of the stable 2D molybdenum-sulfur (Mo-S) structures on a c-cut sapphire (Al₂O₃). In particular, we provide the results of the evolutionary search in the Mo-S / Al₂O₃ (0001) system, the machine learning interatomic potential (MLIP) used for local relaxation of the systems during the evolutionary search together with its training set, post-processing data on electronic and phonon band structures of the stable 2D Mo-S structures, and the predicted stability patterns from the perspective of CVD synthesis.

Authors

  • Mazitov, Arslan ;
  • Kruglov, Ivan ;
  • Yanilkin, Alexey V. ;
  • Arsenin, Aleksey V. ;
  • Volkov, Valentyn S. ;
  • Kvashnin, Dmitry G. ;
  • Oganov, Artem R. ;
  • Novoselov, Kostya S.
1 Citation0 Mentions88% FAIR0.7 Dataset Index
10.24435/materialscloud:fc-jh2024