Hydrogen and phosphorous codoping and boron and nitrogen codoping for the fabricatioin of low resistivity n-type diamond: Materials Design from the First Principles Calculation

摘要

We have propsoed a new valence-control method, the "Codoping Method" (reactive doping both n- and p-type dopants at the same time), for the fabrication of low-resistivity n-type Diamond based upon ab initio molecular dynamics simulation. We found that the Codoping Method for the fabrication of a low-resistivity n-type Diamond: B+2N (codoping of Boron [B] acceptor and Nitrogen [N] donor), and H+2P (codoping of Hydrogen [H] deep acceptor and Phosphorous donor). The reactive codoping of acceptor and donor reduces the binding energy-level of donor electrons by forming a donor and acceptor complex, such as N-B-N and P-H-P in Diamond. We compared our theoretical prediction with the recent successful experiments of the fabrication of low-resistivity n-type Diamond film prepared by gas source MBE with methane and tri-n-butylphosphine.