Characterization of a silicon-related defect detected by its excited triplet state in electron-irradiated 3C-SiC

Lefèvre, Jérémie; Costantini, Jean‐Marc; Gourier, Didier; Esnouf, S.; Petite, G.

doi:10.1103/physrevb.83.075201

Cited by 16 publications

(9 citation statements)

References 43 publications

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“…As the same with previous results with DFT-LDA, 73 it is shown in both PBE and HSE0.15 results that the mixed spin state of singlet would be the ground state rather than the spin triplet state in V Si 0 , which agrees with an electron paramagnetic resonance (EPR) experimental result. 74 The result that a high spin state (S = 3/2) is more stable than a low spin state (S = 1/2) for V Si 1− also agrees with an EPR experimental result 75 and a previous DFT-LDA result. 76 However, for V Si 0 , the spin triplet state is just 0.07 eV less stable than the singlet mixed-spin state in HSE0.15 description (0.22 eV less stable in PBE description).…”

Section: B Silicon Vacancy-type Defectssupporting

confidence: 79%

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Study of intrinsic defects in 3C-SiC using first-principles calculation with a hybrid functional

Oda

Zhang

Weber

2013

The Journal of Chemical Physics

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Density functional theory (DFT) with a tailored Hartree-Fock hybrid functional, which can overcome the band gap problem arising in conventional DFT and gives a valence band width comparable with experiment, is applied to determine formation energies and electronic structures of intrinsic defects in cubic silicon carbide (3C-SiC). Systematic comparison of defect formation energies obtained with the tailored hybrid functional and a conventional DFT functional clearly demonstrates that conventional DFT results are not satisfactory. The understanding on intrinsic defects, which were previously investigated mainly with conventional DFT functionals, is largely revised with regard to formation energies, electronic structures and transition levels. It is found that conventional DFT functionals basically lead to (i) underestimation of the formation energy when the defect charge is more negative and (ii) overestimation when the defect charge is more positive. The underestimation is mainly attributed to the well-known band gap problem. The overestimation is attributed to shrinkage of the valence bands, although in some cases such band shrinkage may lead to underestimation depending on how the defect alters the valence band structure. Both the band gap problem and the valence band shrinkage are often observed in semiconductors, including SiC, with conventional DFT functionals, and thus need to be carefully dealt with to achieve reliable computational results.

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Section: B Silicon Vacancy-type Defectssupporting

confidence: 79%

“…An EPR experiment supports the emergence of the V Si 0 state in 3C-SiC, which was detected after 1 MeV electron irradiation. 74 Except for these differences, the results from HSE0.15 and LDA+GW 38 show similar trends overall.…”

Section: B Silicon Vacancy-type Defectssupporting

confidence: 75%

Study of intrinsic defects in 3C-SiC using first-principles calculation with a hybrid functional

Oda

Zhang

Weber

2013

The Journal of Chemical Physics

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“…Kerbiriou et al also examined the sample using electron paramagnetic resonance (EPR) and identified the T1 signal, attributed to V 1− Si (see Ref. [56][57][58][59]. Considering the calculations results presented here, we firstly verified whether the defect corresponding to the experimental lifetime could be the silicon vacancy changing its charge state.…”

Section: Comparison With Experimentssupporting

confidence: 54%

Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in 3C-SiC and 6H-SiC

et al. 2013

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We present first-principles calculations of formation energies of various charge states of V C , V Si , and V C + C Si defects in 3C and 6H silicon carbide to predict if they can be detected by positron annihilation spectroscopy (PAS). We use the two-component density functional theory to compute positron lifetimes in both polytypes, taking into account atomic relaxation due to both the defect and the positron. Three different calculation schemes are used. We find longer lifetimes than the ones obtained in previous theoretical studies in which relaxation was not taken into account or was only estimated. For the neutral carbon vacancy, we find lifetimes from 173 ps in 6H-SiC to 195 ps in 3C-SiC, while for the silicon vacancy, we obtain lifetimes from 222 to 227 ps in both polytypes, depending on the charge state. Based on these results, we propose that some experimental positron lifetimes assigned to V Si could in fact be related to defects containing V C. In consequence, the experimental data interpretation and defect identification should be probably reconsidered.

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“…The V Si defect EPR signal has been found in 4H‐SiC and 6H‐SiC . A silicon‐vacancy related defect identified in 3C‐SiC n‐doped with a diamagnetic ground state and a paramagnetic triplet excited state has also been observed via EPR . In 4H‐SiC VSi has two PL lines stable up to 500–600 °C associated with two charge states (Figure (c)).…”

Section: Optical Defects In Sicmentioning

confidence: 72%

Quantum Effects in Silicon Carbide Hold Promise for Novel Integrated Devices and Sensors

Castelletto

Johnson

Boretti

2013

Advanced Optical Materials

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Cascade-sensitized 800 nm excited tridoped upconversion nanoparticles (UC-NPs) are developed for the fi rst time. This novel class of UCNPs employ Nd 3+ as an 800 nm photon sensitizer and Yb 3+ as a bridging ion, and show strong upconversion emission without photobleaching. They outperform classical 980 nm excited UCNPs in regard to signifi cantly decreased NIR photon absorption in water and decreased laserinduced water heating effects.

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Characterization of a silicon-related defect detected by its excited triplet state in electron-irradiated 3C-SiC

Cited by 16 publications

References 43 publications

Study of intrinsic defects in 3C-SiC using first-principles calculation with a hybrid functional

Study of intrinsic defects in 3C-SiC using first-principles calculation with a hybrid functional

Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in 3C-SiC and 6H-SiC

Quantum Effects in Silicon Carbide Hold Promise for Novel Integrated Devices and Sensors

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