Impurity-controlled dopant activation:: Hydrogen-determined site selection of boron in silicon carbide

The geometry and formation energy of substitutional B and Al dopants as well as their complexes with hydrogen have been calculated in 4H-SiC using first-principles methods. Our results show that boron selecting the silicon site and, therefore, getting activated as a shallow acceptor depends on the presence of hydrogen which is promoted into the crystal by boron itself. Without hydrogen, boron would mostly be incorporated at the carbon site. Aluminum does not show this behavior: it always selects the silicon site and is incorporated independently of hydrogen. (C) 2001 American Institute of Physics.