Tight-binding calculations for the electronic structure of isolated vacancies and impurities in III-V compound semiconductors

Talwar, Devki N.; Ting, C. S.

doi:10.1103/physrevb.25.2660

Cited by 140 publications

(48 citation statements)

References 63 publications

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“…The parametrization of our TBA Hamiltonian was chosen to provide the correct band gap for a pure GaAs crystal 47 and the appropriate exchange splitting of the Mn d states. Local changes of the crystal potential at Mn Ga , represented by shifted atomic levels, are estimated using Ref.…”

Section: Discreteness Of Random Mn Ga Positions Superexchangementioning

confidence: 99%

Prospects for high temperature ferromagnetism in (Ga,Mn)As semiconductors

et al. 2005

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We report on a comprehensive combined experimental and theoretical study of Curie temperature trends in ͑Ga,Mn͒As ferromagnetic semiconductors. Broad agreement between theoretical expectations and measured data allows us to conclude that T c in high-quality metallic samples increases linearly with the number of uncompensated local moments on Mn Ga acceptors, with no sign of saturation. Room temperature ferromagnetism is expected for a 10% concentration of these local moments. Our magnetotransport and magnetization data are consistent with the picture in which Mn impurities incorporated during growth at interstitial Mn I positions act as double-donors and compensate neighboring Mn Ga local moments because of strong nearneighbor Mn Ga u Mn I antiferromagnetic coupling. These defects can be efficiently removed by post-growth annealing. Our analysis suggests that there is no fundamental obstacle to substitutional Mn Ga doping in high-quality materials beyond our current maximum level of 6.8%, although this achievement will require further advances in growth condition control. Modest charge compensation does not limit the maximum Curie temperature possible in ferromagnetic semiconductors based on ͑Ga,Mn͒As.

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Section: Discreteness Of Random Mn Ga Positions Superexchangementioning

confidence: 99%

Prospects for high temperature ferromagnetism in (Ga,Mn)As semiconductors

et al. 2005

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“…A study of the basic properties of point defects at the ͑110͒ surface of GaAs employing densityfunctional theory has been done by Schwarz et al 12 Previous studies of native defects in bulk InP, InAs, and InSb using ab initio techniques can be found in Refs. [13][14][15][16][17][18][19]. Here, we present a comparative study of all the native bulk and surface defects in three compound semiconductors that share the same cation, InP, InAs, and InSb.…”

Section: Introductionmentioning

confidence: 99%

Point defects on the (110) surfaces ofInP,InAs, andInSb: A comparison with bulk

et al. 2006

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The basic properties of point defects, such as local geometries, positions of charge-transfer levels, and formation energies, have been calculated using density-functional theory, both in the bulk and on the ͑110͒ surface of InP, InAs, and InSb. Based on these results we discuss the electronic properties of bulk and surface defects, defect segregation, and compensation. In comparing the relative stability of the surface and bulk defects, it is found that the native defects generally have higher formation energies in the bulk. From this it can be concluded that at equilibrium there is a considerably larger fraction of defects at the surface and under nonequilibrium conditions defects are expected to segregate to the surface, given sufficient time. In most cases the charge state of a defect changes upon segregation, altering the charge-carrier concentrations. The photothresholds are also calculated for the three semiconductors and are found to be in good agreement with experimental data.

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“…7,8,20 Nevertheless, there are still many open questions related to the formation and migration of intrinsic and extrinsic defects and the ionization levels of the various species.…”

Section: Introductionmentioning

confidence: 99%

Vacancies and defect levels in III–V semiconductors

Tahini

Chroneos

Murphy

et al. 2013

Journal of Applied Physics

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Using electronic structure calculations, we systematically investigate the formation of vacancies in III-V semiconductors (III ¼ Al, Ga, and In and V ¼ P, As, and Sb), for a range of charges (À3 q 3) as a function of the Fermi level and under different growth conditions. The formation energies were corrected using the scheme due to Freysoldt et al. [Phys. Rev. Lett. 102, 016402 (2009)] to account for finite size effects. Vacancy formation energies were found to decrease as the size of the group V atom increased. This trend was maintained for Al-V, Ga-V, and In-V compounds. The negative-U effect was only observed for the arsenic vacancy in GaAs, which makes a charge state transition from þ1 to -1. It is also found that even under group III rich conditions, group III vacancies dominate in AlSb and GaSb. For InSb, group V vacancies are favoured even under group V rich conditions. V C 2013 AIP Publishing LLC.

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Tight-binding calculations for the electronic structure of isolated vacancies and impurities in III-V compound semiconductors

Cited by 140 publications

References 63 publications

Prospects for high temperature ferromagnetism in (Ga,Mn)As semiconductors

Prospects for high temperature ferromagnetism in (Ga,Mn)As semiconductors

Point defects on the (110) surfaces ofInP,InAs, andInSb: A comparison with bulk

Vacancies and defect levels in III–V semiconductors

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