Dopant-dopant interactions in beryllium doped indium gallium arsenide: An ab initio study

作者：Kulish Vadym; Liu Wenyuan; Benistant Francis; Manzhos Sergei^*

来源：Journal of Materials Research, 2018, 33(4): 401-413.

DOI：10.1557/jmr.2017.474

• semiconducting
• diffusion
• simulation

We present an ab initio study of dopant-dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and their combinations. We find that all substitutional-substitutional interactions could be neglected. On the other hand, interactions involving an interstitial defect are significant. Specially, interstitial Be is stabilized by about 0.9/1.0 eV in the presence of one/two Be-Ga substitutionals. Ga interstitial is also substantially stabilized by Be substitutionals. Two Be interstitials can form a metastable Be-Be-Ga complex with a dissociation energy of 0.26 eV/Be. Therefore, interstitial defects and defect-defect interactions should be considered in accurate models of Be-doped InGaAs. We suggest that In and Ga should be treated as separate atoms and not lumped into a single effective group III element, as has been done before. We identified dopant-centred states which indicate the presence of other charge states at finite temperatures, specifically, the presence of Be-int(+1) (as opposed to Be(int)(+2)at 0 K).

• 出版日期2018-2-28
• 单位南阳理工学院