Ab Initio Study of MgSe Self-Interstitial (Mg_i and Se_i)

Abstract:

We present detailed calculations of formation and thermodynamics transition state energies of Mg_i and Se_i interstitial defects in MgSe using generalized gradient approximation (GGA) and local density approximation (LDA) functional in the frame work of density functional theory (DFT). For both LDA and GGA the formation energies of Mg_i and Se_i are relatively low in all the configurations. The most stable Se interstitial was the tetrahedral (T) configuration having lower formation energy than the decagonal (D) configuration. The Mg_i and Se_i defect introduced transition state levels that had either donor or acceptor levels within the band gap. Se_i acts as a donor or an acceptor and creates levels that were either deep or shallow depending on the configuration. Se_i exhibit negative-U properties and show charge states metastability in the D configuration. Mg_i acts as only shallow donor (+2/ + 1) in both T and D configurations, in addition we pointed out the role of Mg_ias electrically activating donor.

• Periodical: Solid State Phenomena (Volume 242)
• Pages: 440-446
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.242.440
• Online since: October 2015
• Authors: Emmanuel Igumbor*, Kingsley Obodo, Water E. Meyer
• Keywords: Charge States, Defects, Interstitial

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