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Self-trapping in B-doped amorphous Si: Intrinsic origin of low acceptor efficiency

I. Santos, P. Castrillo, W. Windl, D. A. Drabold, L. Pelaz and L. A. Marqués

Physical Review B 81, 033203 (2010)

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Abstract:

We have used ab initio simulations to study the doping efficiency of amorphous semiconductors, in particular of B-doped amorphous Si. We have found that even in the optimum case of substitutional doping in dangling-bond free amorphous Si the holes provided by B atoms do not behave as free carriers. Instead, they are trapped into regions with locally distorted bond angles. Thus, the effective activation energy for hole conduction turns to be the hole binding energy to these traps. In the case of high B concentration, the trap states move deeper in the gap and the binding energy and spatial localization of holes increase. In addition, B atoms have lower energies for shorter bond lengths, configurations favored in the vicinity of these traps.

DOI: 10.1103/PhysRevB.81.033203

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Funded by:

• TEC2008-06069: Multi-scale modeling and simulation of Si processes for nanometric devices,
  
• TEC2008-05301: Advanced simulation models of the effects of mechanical stress in the manufacturing processes of cutting-edge devices based on Si (P.C.).
• The ARO under Grant No. MURI W91NF-06-2-0026 (D.A.D.).
• The Ohio State University Center for Emergent Materials (a NSF MRSEC; Grant No. DMR-0820414) (W.W.).

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