TY - JOUR
T1 - Decorating a WSe2 monolayer with Au nanoparticles
T2 - A study combined first-principles calculation with material genome approach
AU - Tsao, Hui Wen
AU - Kaun, Chao Cheng
AU - Su, Yen Hsun
N1 - Funding Information:
This work was supported in part by the Ministry of Science and Technology, Taiwan , under Grants MOST-108-2218-E-006-024/107-2112-M-001-036-MY3/108-2218-E-006-023/108-2221-E-006-138 , Academia Sinica , Taiwan under Grant AS-iMATE-109-41 , and National Center for High-performance Computing for computing time and facilities.
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/4/25
Y1 - 2020/4/25
N2 - Using first-principles calculations, we investigate the effect of absorbing different sizes of gold nanoparticles on a WSe2 monolayer. We find that absorption is via van der Waals interaction, giving different stable distances and adsorption energies for various sizes of gold nanoparticles. The absorbed Au nanoparticles dope the WSe2 monolayer and induce flat bands around the Fermi level, affecting the conductance of the systems. In addition, these calculated results form a data set for further machine learning studies. Combined with artificial neural network and genetic algorithm, the absorption energies and electronic states of extended systems are predicted.
AB - Using first-principles calculations, we investigate the effect of absorbing different sizes of gold nanoparticles on a WSe2 monolayer. We find that absorption is via van der Waals interaction, giving different stable distances and adsorption energies for various sizes of gold nanoparticles. The absorbed Au nanoparticles dope the WSe2 monolayer and induce flat bands around the Fermi level, affecting the conductance of the systems. In addition, these calculated results form a data set for further machine learning studies. Combined with artificial neural network and genetic algorithm, the absorption energies and electronic states of extended systems are predicted.
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U2 - 10.1016/j.surfcoat.2020.125563
DO - 10.1016/j.surfcoat.2020.125563
M3 - Article
AN - SCOPUS:85081043596
SN - 0257-8972
VL - 388
JO - Surface and Coatings Technology
JF - Surface and Coatings Technology
M1 - 125563
ER -