Self-compensation in phosphorus-doped CdTe

Abstract

We investigate the self-compensation mechanism in phosphorus-doped CdTe. The formation energies, charge transition levels, and defects states of several P-related point defects susceptible to cause self-compensation are addressed by first-principles calculations. Moreover, we assess the in uence of the spin-orbit coupling and supercell-size effects on the stability of AX centers donors, which are believed to be responsible for most of the self-compensation. We report an improved result for the lowest-energy configuration of the P interstitial (P${}_{\text{i}}$) and find that the self-compensation mechanism is not due to the formation of AX centers. Under Te-rich growth conditions, (P${}_{\text{i}}$) exhibits a formation energy lower than the substitutional acceptor (P${}_{\text{Te}}$) when the Fermi level is near the valence band, acting as compensating donor. While, for Cd-rich growth conditions, our results suggest that p-type doping is limited by the formation of (P${}_{\text{Te}}$-V${}_{\text{Te}}$) complexes.

5 pages

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Hybrid-functional calculations with plane-wave basis sets: The effect of the singularity correction on total energies, energy eigenvalues, and defect energy levels
• First-principles DFT + GW study of the Te antisite in CdTe

Cited by in corpus (1)

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