2018
DOI: 10.1063/1.5020188
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First-principles study of structural, electronic, and optical properties of surface defects in GaAs(001) - β2(2x4)

Abstract: We performed first-principles calculations based on density functional theory (DFT) to investigate the role of point defects in the structural, electronic, and optical properties of the GaAs(001)- β2(2x4). In terms of structural properties, AsGa is the most stable defect structure, consistent with experiments. With respect to the electronic structure, band structures revealed the existence of sub-band and midgap states for all defects. The induced sub-bands and midgap states originated from the redistributions… Show more

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Cited by 17 publications
(6 citation statements)
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“…The formation of such levels was found in Ref. [22] by DFT calculations. In the SI GaAs:EL2 sample, these defect states increased the compensation level, slightly increasing the concentration of active hole traps, but the concentration of SRH recombination centers increased, leading to a charge carrier lifetime reduction (Figure 4a).…”
Section: Discussionmentioning
confidence: 64%
“…The formation of such levels was found in Ref. [22] by DFT calculations. In the SI GaAs:EL2 sample, these defect states increased the compensation level, slightly increasing the concentration of active hole traps, but the concentration of SRH recombination centers increased, leading to a charge carrier lifetime reduction (Figure 4a).…”
Section: Discussionmentioning
confidence: 64%
“…In other words, a clean III-V(110) surface does not cause extra electron levels in the middle of the bulk band gap, in contrast to Si(100)(2 × 1) or Si(111)(7 × 7). In fact, the band gap without surface-related electron levels is a rather common property among clean III-V surfaces where the group-V dangling bonds become filled by electrons while group-III dangling bonds are empty [140][141][142][143][144]. In contrast, intrinsic point defects like As substitutional in Ga site (As Ga ) cause the midgap levels in the clean surfaces [144].…”
Section: Some Fundamental Properties Of Clean Iii-v Surfacesmentioning
confidence: 99%
“…For the below-bandgap photoexcitation of both substrates, we considered the two-step photoabsorption via midgap states as proposed by Tani et al [14]. Mid-gap states arise from high density of EL2-like defects [18,19]. Published work reported that the transition energy from valence band to mid-gap states is about 0.8 eV [33], hence, laser excitation with λ = 1.55 µm (below-bandgap) is plausible.…”
Section: Numerical Modelmentioning
confidence: 99%
“…Similarly, Ramer, et al generated and detected terahertz radiation and attributed the THz radiation mechanism to the two-step photoabsorption process citing the proposed superlinear power law [13]. Presence of surface mid-gap states from As-antisite defects in LT-GaAs were recently revealed via scanning tunneling microscopy, and ab initio calculations [18,19]. Escaño et al concluded that these As-antisites could have facilitated the two-step photoabsorption process which resulted to THz emission/detection [19].…”
Section: Introductionmentioning
confidence: 99%