Molecular Dynamics Simulation of Boron Implanted into Diamond

Molecular dynamic simulations, utilizing the Tersoff many-body potential, are used to investigate the microscopic processes of a single boron atom with energy of 500eV implanted into the diamond (001)2 1 reconstruction surface. We investigate the variations of the coordination number with time required for it to relax during and short after the B bombarding event with energy of 500 eV. We find from the number of threefold coordinated atoms that rearrangements of the atoms occurred while the temperature of the sample falls within the range 5000~1000K.The time spent in this temperature range is defined to be thermal spike life, which is estimated to be 0.18 ps. The lattice relaxations in the diamond (001) 2 1 reconstruction surface or near surface of simulated have been discussed. It shows that, the outermost layer atoms tend to move inward, and the other atoms move outward. The interplanar distance between the outermost layer and the second layer has been shortened by 15% compared with its starting interplanar distance. According to our simulation, we find that the implanted boron could exit in diamond stably and form <110> split-interstitial. Stress distribution in the calculated diamond configuration is inhomogeneous. After B implanted into diamond with energy of 500 eV, there is an excess of compressively stressed atoms in the lattice, which induces the total stress in the diamond lattice being compressive.