Research in Hydrogen Passivation of Defects and Impurities in Silicon: Final Report, 10 February 2000--10 March 2003
The objective of the research under this contract is to perform systematic first-principles calculations on native defects and selected transition metal impurities in Si and their interactions with hydrogen. One goal is to gain insight into which defects need to be passivated and which ones do not, which defects are the most stable, and how interactions with H affect their electrical and optical properties. This work includes potential surface and electronic structure calculations, as well as real-time, constant-temperature, molecular dynamic simulations to test the thermal stability of various defects and monitor defect reactions and/or diffusion. Another goal is to predict the local vibrational modes, the binding and various activation energies of the most important H complexes, and other quantities that have been or can be measured experimentally. Further, theory itself needs to be continuously developed to allow more accurate predictions and the calculation of quantities that are beyond the reach of todays ''state-of-the-art.'' The following issues are discussed in this report.
- Research Organization:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC36-99-GO10337
- OSTI ID:
- 15004721
- Report Number(s):
- NREL/SR-520-34818; ACQ-9-29639-01; TRN: US200320%%482
- Resource Relation:
- Other Information: PBD: 1 Sep 2003; Related Information: Work performed by Texas Tech University, Lubbock, Texas
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
14 SOLAR ENERGY
36 MATERIALS SCIENCE
DEFECTS
DIFFUSION
ELECTRONIC STRUCTURE
HYDROGEN
IMPURITIES
MONITORS
OPTICAL PROPERTIES
PASSIVATION
SILICON
STABILITY
TRANSITION ELEMENTS
MOLECULAR DYNAMICS METHOD
PV
MOLECULAR DYNAMIC (MD)
MANUFACTURER
DENSITY-FUNCTIONAL (DF)
LOCAL VIBRATIONAL MODES (LVMS)
TRANSITION METAL
FIRST-PRINCIPLES CALCULATIONS
NATIVE DEFECTS
THERMAL STABILITY
BINDING ENERGY
ACTIVATION ENERGY
H COMPLEXES
SOLAR ENERGY - PHOTOVOLTAICS