Research in Hydrogen Passivation of Defects and Impurities in Silicon: Final Report, 10 February 2000--10 March 2003

Estreicher, S. K.

National Renewable Energy Laboratory (U.S.)

关键词: Electronic Structure;    Pv;    Molecular Dynamics Method Pv;    36 Materials Science;    Transition Elements;   

DOI  :  10.2172/15004721
RP-ID  :  NREL/SR-520-34818
RP-ID  :  AC36-99-GO10337
RP-ID  :  15004721

美国|英语

来源: UNT Digital Library

【 摘 要 】

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.