Skip to main content
Article
Hydrogen Behavior at Crystalline/amorphous Interface of Transparent Oxide Semiconductor and its Effects on Carrier Transport and Crystallization
ACS Applied Materials and Interfaces
  • Julia E. Medvedeva, Missouri University of Science and Technology
  • Kapil Sharma
  • Bishal Bhattarai
  • Mariana I. Bertoni
Abstract

The role of disorder and particularly of the interfacial region between crystalline and amorphous phases of indium oxide in the formation of hydrogen defects with covalent (In-OH) or ionic (In-H-In) bonding are investigated using ab initio molecular dynamics and hybrid density-functional approaches. The results reveal that disorder stabilizes In-H-In defects even in the stoichiometric amorphous oxide and also promotes the formation of deep electron traps adjacent to In-OH defects. Furthermore, below-room-temperature fluctuations help switch interfacial In-H-In into In-OH, creating a new deep state in the process. This H-defect transformation limits not only the number of free carriers but also the grain size, as observed experimentally in heavily H-doped sputtered In2Ox. On the other hand, the presence of In-OH helps break O2 defects, abundant in the disordered indium oxide, and thus contributes to faster crystallization rates. The divergent electronic properties of the ionic vs covalent H defects passivation of undercoordinated In atoms vs creation of new deep electron traps, respectively and the different behavior of the two types of H defects during crystallization suggest that the resulting macroscopic properties of H-doped indium oxide are governed by the relative concentrations of the In-H-In and In-OH defects. The microscopic understanding of the H defect formation and properties developed in this work serves as a foundation for future research efforts to find ways to control H species during deposition.

Department(s)
Physics
Comments

National Science Foundation, Grant OAC-1919789

Keywords and Phrases
  • ab initio molecular dynamics,
  • carrier generation and transport,
  • crystalline/amorphous interfaces,
  • crystallization,
  • density functional theory,
  • hydrogen defects,
  • wide-band-gap amorphous oxide semiconductors
Document Type
Article - Journal
Document Version
Final Version
File Type
text
Language(s)
English
Rights
© 2023 American Chemical Society, All rights reserved.
Publication Date
8-31-2022
Publication Date
31 Aug 2022
PubMed ID
35984223
Disciplines
Citation Information
Julia E. Medvedeva, Kapil Sharma, Bishal Bhattarai and Mariana I. Bertoni. "Hydrogen Behavior at Crystalline/amorphous Interface of Transparent Oxide Semiconductor and its Effects on Carrier Transport and Crystallization" ACS Applied Materials and Interfaces Vol. 14 Iss. 34 (2022) p. 39535 - 39547 ISSN: 1944-8252; 1944-8244
Available at: http://works.bepress.com/julia-medvedeva/92/