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  • 标题:MoB2 Driven Metallic Behavior and Interfacial Charge Transport Mechanism in MoS2/MoB2 Heterostructure: A First-Principles Study
  • 本地全文:下载
  • 作者:Amreen Bano ; Devendra K. Pandey ; Anchit Modi
  • 期刊名称:Scientific Reports
  • 电子版ISSN:2045-2322
  • 出版年度:2018
  • 卷号:8
  • 期号:1
  • 页码:14444
  • DOI:10.1038/s41598-018-32850-z
  • 语种:English
  • 出版社:Springer Nature
  • 摘要:exhibit overlapping of intermediate atomic orbitals thereby collectively construct the interfacial electronic structure observed to be metallic in nature. From charge density calculations, we have also determine that the charge transfer is taking place at the interface via B-2p and S-3p states. The bonds at the interface are found to be metallic which is also confirmed by adsorption analysis. Thermoelectric performance of this HS is found be in good agreement with available literature. Low Seebeck coefficient and high electrical conductivity further confirms the existence of metallic state of the HS.
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