Theoretical characterization of carrier compensation in P-doped diamond

Cui, Yan; Dai, Yong; Guo, Meng; Huang, Baibiao; Liu, D.H.

doi:10.1016/j.apsusc.2008.10.092

Cited by 5 publications

(9 citation statements)

References 46 publications

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“…Theoretically, the doping mechanisms can be summarized by two methods, doping on the surface and in the crystal [19]. In previous studies, PV x H y complexes in bulk diamonds were carefully investigated [16,20], but PV x H y complexes on growing surfaces still lack detailed research.…”

Section: Introductionmentioning

confidence: 99%

“…Because formation energy of PV and PVH complex is relatively low in bulk diamond [20], indicating that they are more likely to form than other PV x H y complexes, for simplicity, only PV and PVH complexes are considered in this work. The purpose of this study is to investigate the formation of PV and PVH complexes and their influence on the surface structure within diamond (001) and (111) surfaces based on first-principles calculations, since (001) and (111) surfaces are the most commonly used surfaces for doped diamonds.…”

Section: Introductionmentioning

confidence: 99%

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Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces

Nie

Shen

et al. 2021

Applied Sciences

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Phosphorus is regarded as the best substitutional donor for n-type diamonds. However, because of vacancy-related complexes, H-related complexes, and other defects in P-doped diamonds, obtaining n-type diamonds with satisfying properties is challenging. In this report, PV and PVH complexes are studied in detail using density function theory (DFT). The formation energy reveals the possibility of emergency of these complexes when doping a single P atom. Although vacancies have difficulty forming on the surface alone, the presence of P atoms benefits the formation of PV and PVH complexes and significantly increases crystal vacancies, especially in (111) diamond surfaces. Compared to (111) surfaces, PV and PVH complexes more easily form on (001) surfaces. However, the formation energies of these complexes on (001) surfaces are higher than those of doping P atoms. Studying the structural deformation demonstrated that both constraints of the upper and lower C layers and forces caused by structural deformation prevented doping P atoms. By analyzing the bond population around these dopants, it finds that the bond populations of P–C bonds of PVH complexes are larger than those of PV complexes, indicating that the PV complexes are not as stable as the PVH complexes.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces

Nie

Shen

et al. 2021

Applied Sciences

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“…For CVD diamond films, H atoms and vacancies have been known as the most common grown-in defects, and therefore, possibilities of formations of P-H and P-V complexes have been discussed theoretically. 11 Indeed, a SIMS study for a P-doped diamond film synthesized with the same condition as the one for the present film shows that a dominant impurity is hydrogen, whose concentration is almost the same as the P concentration. 8 To investigate the chemical sites of doped-phosphorus atoms in a heavily P-doped diamond, it is useful to compare the experimental energy positions of core level P 2p with the calculated energy positions.…”

mentioning

confidence: 99%

“…10 Theoretical studies predict that P-hydrogen ͑P-H͒ and P-vacancy ͑P-V͒ complexes compensate electrons. 11,12 However, multiple chemical sites of doped-phosphorus atoms have not been experimentally confirmed yet. Note that previous photoemission spectroscopy ͑PES͒ from a phosphorus ion irradiated diamond using monochromated Al K␣ x-ray radiation could not discuss P chemical sites because of a lower signal to noise ratio.…”

mentioning

confidence: 99%

“…8 Note that it is not possible to know how much the fraction of bonded impurity such as H and P is, since SIMS measures all H and P impurities in diamond films, including free and bonded H and P. Theoretical studies reported compensation of carriers due to P-H pair formation. 11 The existence of multiple P chemical sites other than the substitutional sites may reduce the carrier doping efficiency. In fact, despite the n p of this sample near the calculated MIT concentration ͑1.2 ϫ 10 20 cm −3 ͒, the resistivity of this sample is still much higher than that of a heavily B-doped diamond with the B concentration near the MIT.…”

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confidence: 99%

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Multiple phosphorus chemical sites in heavily phosphorus-doped diamond

Okazaki

Yoshida

Matsuki

et al. 2011

Applied Physics Letters

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We have performed high-resolution core level photoemission spectroscopy on a heavily phosphorus ͑P͒-doped diamond film in order to elucidate the chemical sites of doped-phosphorus atoms in diamond. P 2p core level study shows two bulk components, providing spectroscopic evidence for multiple chemical sites of doped-phosphorus atoms. This indicates that only a part of doped-phosphorus atoms contribute to the formation of carriers. Diamond is a semiconductor with remarkable physical properties such as a wide band gap, very high electric breakdown, and high thermal conductivity. Therefore, the investigation of p-and n-type diamonds is very important for electrical applications. A p-type diamond is obtained by boron ͑B͒ doping, and the acceptor level in light doping is located at about 0.37 eV from the valence band maximum. 1 On the other hand, an n-type diamond is obtained with doping of nitrogen or phosphorus ͑P͒. Nitrogen gives a deep donor level with an activation energy of 1.7 eV. 2,3 This means that its application as a device is difficult because of the nearly zero excitation of electrons into the conduction band at room temperature. P gives a shallower donor level of 0.6 eV from the conduction band minimum. 4,5 This is the reason for the success of making controlled carrier concentration in n-type diamond films by light P-doping. 3 One of the possible research directions of P-doped diamond is to obtain metallic samples because of the possible occurrence of superconductivity as in heavily B-doped diamond. 6,7 Recently, heavily P-doped diamond with P concentration ͑n p ͒ as high as ϳ10 20 cm −3 has been obtained by microwave plasma assisted CVD ͑MPCVD͒. 8 While n p near 10 20 cm −3 is very close to the calculated critical concentration ͑1.2ϫ 10 20 cm −3 ͒ of a metal-insulator transition ͑MIT͒, 9 the resistivity shows semiconducting temperature dependence. This implies that carrier compensation plays a crucial role in P-doped diamond. 10 Theoretical studies predict that P-hydrogen ͑P-H͒ and P-vacancy ͑P-V͒ complexes compensate electrons. 11,12 However, multiple chemical sites of doped-phosphorus atoms have not been experimentally confirmed yet. Note that previous photoemission spectroscopy ͑PES͒ from a phosphorus ion irradiated diamond using monochromated Al K␣ x-ray radiation could not discuss P chemical sites because of a lower signal to noise ratio. 13 In this study, we have performed high-resolution soft x-ray core-level PES to understand P chemical sites in a heavily P-doped diamond. In order to measure very weak signals, we used a very high intensity soft x-ray from a thirdgeneration synchrotron radiation facility, SPring-8. From high-resolution core level PES, we succeeded to observe multiple P 2p core level signals. From the depth dependence of P 2p and spectral analysis, we confirmed the existence of at least two bulk chemical sites in this heavily P-doped diamond, indicating that only a part of doped-phosphorus atoms dopes carriers to the diamond. From the comparison between P 2p core level spectra an...

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Binding of hydrogen to phosphorus dopant in phosphorus-doped diamond surfaces: A density functional theory study

Shen

Liu

et al. 2019

Applied Surface Science

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Theoretical characterization of carrier compensation in P-doped diamond

Cited by 5 publications

References 46 publications

Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces

Effects of Vacancy and Hydrogen on the Growth and Morphology of N-Type Phosphorus-Doped Diamond Surfaces

Multiple phosphorus chemical sites in heavily phosphorus-doped diamond

Binding of hydrogen to phosphorus dopant in phosphorus-doped diamond surfaces: A density functional theory study

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