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Title: Electronically induced defect creation at semiconductor/oxide interface revealed by time-dependent density functional theory

Journal Article · · Physical Review B
ORCiD logo [1];  [2];  [2];  [3];  [2];  [3];  [2];  [4]
  1. Chinese Academy of Sciences (CAS), Beijing (China); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Chinese Academy of Sciences (CAS), Beijing (China)
  3. Peking Univ., Beijing (China)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
+ Show Author Affiliations

Carrier induced defect creation at the semiconductor-oxide interface has been known as the origin of electronic device degradation for a long time, but how exactly the interface lattice can be damaged by carriers (especially low-energy ones) remains unclear. Here we carry out real-time time-dependent density functional theory simulations on concrete Si/SiO2 interfaces to study the interaction between excited electrons and interface bonds. We show that the normal interface Si-H bonds are generally resistant to electrons due to the delocalized nature and high energy level of the Si-H antibonding states, and due to the high-energy barrier to break the Si-H bond. However, if an additional hydrogen atom exists by attaching to a nearby oxygen atom (forming a “Si-H···H-O” complex), the Si-H bond will be greatly weakened, including the reduction of energy barrier for bond breaking, and the lowering of the antibonding state energy level which favors electron injection. Together with the multiple vibrational excitation process, the corresponding Si-H bond can be broken much more easily. Thus we propose that the Si-H···H-O complex will be the center for defect creation and device degradation. Finally, we also explain why such a center might be relatively easy to form during the hydrogen annealing process.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Natural Science Foundation of China (NSFC); China Key Research and Development Program; Chinese Academy of Sciences (CAS)
Grant/Contract Number:
AC02-05CH11231; SC0004993
OSTI ID:
1829061
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 11 Vol. 104; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
MOSFET
carrier dynamics
defects
density functional calculations
density functional theory
electron-phonon coupling
electronic structure
interfaces
semiconductors
time-dependent DFT