A reactive molecular dynamics study of the hydrogenation of diamond surfaces

Oliveira, Eliezer Fernando; Neupane, Mahesh R.; Li, Chenxi; Kannan, Harikishan; Zhang, Xiang; Puthirath, Anand B.; Shah, Pankaj; Birdwell, A. Glen; Ivanov, Tony; Vajtai, Róbert; Galvão, Douglas S.; Ajayan, Pulickel M.

doi:10.1016/j.commatsci.2021.110859

Cited by 6 publications

(2 citation statements)

References 54 publications

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“…In figure 6, it is visually demonstrated that the most contacts exhibit a p-type behavior, making them suitable for integration into p-type diamond electronic devices. Additionally, it is evident that metals like Pt and Au, boasting high work functions, are amenable to ohmic contacts in diamond devices [46,47]. Conversely, metals like Sc and Ti, boasting low work functions, are recommended candidates for Schottky contacts characterized by relatively higher SBHs.…”

Section: Resultsmentioning

confidence: 99%

Electronic structures of metal/H-diamond (111) interfaces by ab-initio studies

Xu,

Xie,

Cheng

et al. 2024

J. Phys. D: Appl. Phys.

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With ultra-wide bandgap and outstanding thermal properties, diamond-based high-power devices have excellent application prospects. The crystal structure and electronic property of the metal/hydrogen-terminated diamond (H-diamond) interfaces have been extensively studied experimentally, but the Schottky barrier height (SBH) theory at the metal/H-diamond interface has not been systematically investigated yet. In this work, SBHs of interfaces formed by H-diamond (111) surfaces with 12 metals (Y, Sc, Mg, Ag, Al, Ti, Cu, Co, Pd, Ni, Au and Pt) are investigated using ab-initio calculations. The fitted curve of the SBH with respect to the metal work function is obtained with a Fermi pinning factor of 0.32, which is close to the empirical value of 0.36. Due to the negative electron affinity of H-diamond, Schottky contacts can be formed with low work function metals, which is useful in device design to regulate the SBH, and it is relatively easier to form ohmic contacts with high work function metals, leading to low contact resistances. Our work sheds light on the rational design of diamond-based semiconductor devices with low contact resistances.

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Section: Resultsmentioning

confidence: 99%

Electronic structures of metal/H-diamond (111) interfaces by ab-initio studies

Xu,

Xie,

Cheng

et al. 2024

J. Phys. D: Appl. Phys.

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“…[13] Among the efforts to overcome these obstacles and realize diamond-based semiconductor devices, a well-deserved attention is captured by the transfer doping, which is achieved by integrating a thin layer of acceptor on the hydrogenated diamond (H-diamond) surface. [14][15][16][17][18][19] The acceptor layer candidates range from gas adsorbates, [14,20] metal oxides, [18,21,22] to van der Waals two-dimensional (2D) materials. [19] However, to date, only p-type doping has been feasi- * biy@rice.edu ble and its stability remains a challenge.…”

Section: Introductionmentioning

confidence: 99%

Electronic band offset in a diamond|cBN|diamond system for modulation doping

Ruan,

Li,

Yakobson

2024

Preprint

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Diamond is a material with promising electronics applications but with challenges in effective doping. Cubic boron nitride (cBN), due to its similar lattice structure, is ideal for forming heterostructures with diamond, to modify electronic properties and especially shift the band positions. Here it is demonstrated how integrating cBN layers of finite thickness in diamond can induce an electronic band offset near the polarized diamond-cBN interface. Beyond the direct density functional theory computations, an analytical model is developed for rapid examination of the band offset, for a broad number of crystallographic orientations, in excellent agreement with ab initio calculations. Results show that near [100] and [111] crystal directions, the diamond|cBN|diamond heterostructure displays a 3~4 eV band offset which is expected to facilitate effective modulation doping of diamond.

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Electronic Band Offset in a Diamond|cBN|Diamond System for Modulation Doping

Ruan,

Li,

Yakobson

2024

Adv Funct Materials

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Diamond is a material with promising electronics applications but with challenges in effective doping. Cubic boron nitride (cBN), due to its similar lattice structure, is ideal for forming heterostructures with diamond, to modify electronic properties and especially shift the band positions. Here it is demonstrated how integrating cBN layers of finite thickness in diamond can induce an electronic band offset near the polarized diamond‐cBN interface. Beyond the direct density functional theory computations, an analytical model is developed for rapid examination of the band offset, for a broad number of crystallographic orientations, in excellent agreement with ab initio calculations. Results show that near [100] and [111] crystal directions, the diamond|cBN|diamond heterostructure displays a 3–4 eV band offset which is expected to facilitate effective modulation doping of diamond.

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A reactive molecular dynamics study of the hydrogenation of diamond surfaces

Cited by 6 publications

References 54 publications

Electronic structures of metal/H-diamond (111) interfaces by ab-initio studies

Electronic structures of metal/H-diamond (111) interfaces by ab-initio studies

Electronic band offset in a diamond|cBN|diamond system for modulation doping

Electronic Band Offset in a Diamond|cBN|Diamond System for Modulation Doping

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