Abstract
Based on ab initio calculations, it is shown that the energy gap of pure monatomic carbon chains can be changed from 0.27 up to 1.42 eV when the chain is stretched by 10%, and the chains can be turned into n-type or p-type semiconductors by doping (B, N, Si, P) atoms or into rectification device by doping the BN molecule. The doping process was proved by Car-Parrinello molecular dynamics, and the lifetime of the doped chains is predicted to be about 1070 years at room temperature. The results suggest that short monatomic carbon chains are a good candidate for tunable laser medium.
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