Substitutional n-Type Doping of Diamond during Growth. A Theoretical Approach Using Extremes in Surface Chemistry
✍ Scribed by Larsson, K.
- Publisher
- John Wiley and Sons
- Year
- 2002
- Tongue
- English
- Weight
- 172 KB
- Volume
- 193
- Category
- Article
- ISSN
- 0031-8965
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✦ Synopsis
Calculations have in the present study been carried out for N, P and S impurities using the DFT and Hartree-Fock levels of theory. The chemisorption of a specific gaseous impurity species (NH x , PH x , SH x ), followed by the substitutional incorporation of N (or P or S) into the upper surface atomic layer, and finally the incorporation of N (or P or S) into a bulk position, have thermodynamically been studied in a preliminary series of calculations with the aim to investigate the n-type doping occurring during CVD growth of diamond. The main purpose was to look for the possibility to achieve a kinetic trapping and/or good solubility by using extremes in surface chemistry and design of precursors. The effect of choice of n-type dopant on materials properties like (i) thermodynamics, (ii) solubilities, (iii) geometrical structures, and (iv) electronic structures, have then been of special interest to study more thoroughly.