Stress reduction of Cu-doped diamond-like carbon films from ab initio calculations

Li, Xiaowei; Ke, Peiling; Wang, Aiying

doi:10.1063/1.4905788

Cited by 10 publications

(6 citation statements)

References 29 publications

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“…This phenomenon can be explained by the higher fraction of distorted bond angle for N-doped than B-doped a-C films, which is higher impact on reduction of bulk modulus because the distorted bond angle is relaxed larger than bond length by lattice vibrations during stress calculation using VASP. Similar results have been reported by other researchers 4,16 .…”

Section: Resultssupporting

confidence: 93%

First principles investigation on energetics, structure, and mechanical properties of amorphous carbon films doped with B, N, and Cl

Park

Woo

Lee

et al. 2019

Sci Rep

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Amorphous carbon (a-C) films have received significant attention due to their reliable structures and superior mechanical, chemical and electronic properties, making them a strong candidate as a hard mask material. We investigated the energetics, structure, and electronic and mechanical properties of the B, N, and Cl doped a-C films based on density functional theory (DFT) calculation. Our DFT calculated results clearly show that introducing B and N atoms into a-C films makes the bulk modulus slightly reduced as a function of the concentration increases. Interestingly, it is noted that introducing Cl atom into a-C films makes the bulk modulus is drastically reduced, which suggests that the films softened by Cl doping would relieve residual stress of the individual layers within the overall stacks in integrated semiconductor devices. These requirements become more important and increasingly more challenging to meet as the device integrity grows. In the perspective of F blocking nature, B doping into a-C films pulls in and captures the F atom due to the strong bonding nature of B‒F bond than C-F bond. Unlike the B doping, for the N doped a-C film, F atom has extremely large diffusion barrier of 4.92 eV. This large diffusion barrier is attributed to the electrostatically repulsive force between both atoms. The Cl doped a-C film shows consistently the similar results with the N doped a-C film because both N and Cl atoms have large electro-negativity, which causes F atom to push out. If one notes the optimized designing with the suitable doped characteristics, our results could provide a new straightforward strategy to tailor the a-C films with excellent mechanical and other novel physical and chemical properties.

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Section: Resultssupporting

confidence: 93%

First principles investigation on energetics, structure, and mechanical properties of amorphous carbon films doped with B, N, and Cl

Park

Woo

Lee

et al. 2019

Sci Rep

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“…The distance to the first minimum in RDF (see inset values of Figure 2) was set as the curoff distance, R cut , for C−C, C−Cu, Cu−Cu, C−Cr, Cr−Cr and Cu−Cr bonds. 22,23 Figure 3 shows the final atomic structures of Cu/Cr codoped a-C films with different Cu/Cr concentrations using the precalculated cutoff distance to determine the nearest neighbor atoms. Pure and Cu/Cr monodoped a-C films are also considered.…”

Section: Resultsmentioning

confidence: 99%

“…For pure a-C film, the tetra-coordinated C fraction in the network (Figure 3a) is 56.2%, which is consistent with previous work. 24 In Cu doped a-C films (Figure 3b−d), 22 the tetra-coordinated C hybridized structure with Cu concentration increases gradually, because the doped Cu atoms easily bonding with threecoordinated C atoms around the doped position. In particular, Figure 3d shows that the Cu atoms in the films with high Cu concentration could cluster with each other due to the weak Cu−C bond.…”

Section: Resultsmentioning

confidence: 99%

“…Before characterizing the structure of Cu/Cr codoped a-C films, the RDF, g ( r ), in the films with high metal concentration was analyzed first to define the Cu, Cr and C atoms being bonded or nonbonded with each other, as shown in Figure . The distance to the first minimum in RDF (see inset values of Figure ) was set as the curoff distance, R cut , for C–C, C–Cu, Cu–Cu, C–Cr, Cr–Cr and Cu–Cr bonds. , …”

Section: Resultsmentioning

confidence: 99%

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Ab Initio Investigation on Cu/Cr Codoped Amorphous Carbon Nanocomposite Films with Giant Residual Stress Reduction

Guo

Sun

et al. 2015

ACS Appl. Mater. Interfaces

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Amorphous carbon films (a-C) codoped by two metal elements exhibit the desirable combination of tribological and mechanical properties for widely potential applications, but are also prone to catastrophic failure due to the inevitable residual compressive stress. Thus far, the residual stress reduction mechanism remains unclear due to the insufficient understanding of the structure from the atomic and electronic scale. In this paper, using ab initio calculations, we first designed a novel Cu/Cr codoped a-C film and demonstrated that compared with pure and Cu/Cr monodoped cases, the residual stress in Cu/Cr codoped a-C films could be reduced by 93.6% remarkably. Atomic bond structure analysis revealed that the addition of Cu and Cr impurities in amorphous carbon structure resulted in the critical and significant relaxation of distorted C-C bond lengths. On the other hand, electronic structure calculation indicated a weak bonding interaction between the Cr and C atoms, while the antibonding interaction was observed for the Cu-C bonds, which would play a pivot site for the release of strain energy. Those interactions combined with the structural evolution could account for the drastic residual stress reduction caused by Cu/Cr codoping. Our results provide the theoretical guidance and desirable strategy to design and fabricate a new nanocomposite a-C films with combined properties for renewed applications.

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“…Для снижения остаточных напряжений в алмазоподобных пленках и повышения их адгезии используют следующие способы: легирование пленок различными элементами (N, Si, F, Cu, Ag, Mo, SiO x и др.) [3][4][5][6][7], нанесение адгезионного подслоя [8], отжиг при высоких температурах (более 300 • C) [9], электронное и ионное воздействие на пленку [10,11].…”

Section: Introductionunclassified

Влияние Толщины Гидрогенизированных Углеродных Пленок, Легированных Кремнием И Кислородом, На Свойства Их Поверхности

Гренадёров¹,

Соловьев²,

Оскомов³

2021

Журнал Технической Физики

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In this work, 0.5-7 µm thick a-C:H:SiOx films were obtained on silicon and VT6 ti-tanium alloy substrates in plasma of non-self-sustained arc discharge with a hot cathode using a bipolar pulsed substrate bias voltage. The dependence of hardness, internal stress-es, surface morphology, wettability, and the surface potential a-C:H:SiOx films on the thickness was studied. It is shown that increasing the film's thickness enhances the allow-able load on the material and its hardness. The a-C:H:SiOx films had low internal stresses (less than 600 MPa), and the contact angle with water was 75–80°. It is found that an in-crease in the film thickness leads to a rise in the negative surface potential from 50 to 670 mV.

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Stress reduction of Cu-doped diamond-like carbon films from ab initio calculations

Cited by 10 publications

References 29 publications

First principles investigation on energetics, structure, and mechanical properties of amorphous carbon films doped with B, N, and Cl

First principles investigation on energetics, structure, and mechanical properties of amorphous carbon films doped with B, N, and Cl

Ab Initio Investigation on Cu/Cr Codoped Amorphous Carbon Nanocomposite Films with Giant Residual Stress Reduction

Влияние Толщины Гидрогенизированных Углеродных Пленок, Легированных Кремнием И Кислородом, На Свойства Их Поверхности

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