“…The Cu/ fcc-TaN interface structures remain unclear experimentally except that Cu ͑111͒ has been reported as preferred orientation on fcc-TaN substrate. [8][9][10][11][12][13][14]27,28 Therefore, we will study Cu ͑111͒/fcc-TaN ͑111͒ interfaces by including three Cu ͑111͒ layers on top of TaN ͑111͒ substrate in the firstprinciples calculations. [29][30][31][32] All calculations in this paper are carried out based on first-principles density-functional theory ͑DFT͒ with planewave basis and the projector augmented-wave method as implemented in the Vienna Ab initio Simulation Package.…”
Section: Crystal Structure and Computational Methodsmentioning
confidence: 99%
“…In this work, we take the experimentally observed orientations of Cu/barrier interface: Cu ͑111͒ layers on top of ͑111͒ surface of fcc TaN, [8][9][10][11][12][13][14] ͑110͒ surface of bcc Ta, 9,10,14 ͑001͒ surface of hexagonal Ta 2 N, 5 and ͑001͒ surface of hexagonal TaN. The interfacial cohesive energy is calculated as a function of terminating surface and in-plane arrangement for each of the substrates.…”
Section: B Interfacial Structuresmentioning
confidence: 99%
“…On the experimental side, research is mostly concentrated on the growth of TaN thin films, the characterization of fabricated structures, and the annealing test of barrier effectiveness. [5][6][7][8][9][10][11][12][13][14] It has been shown that the presence of N in TaN compounds enhances the resistivity to diffusions 6,7 and the stacking of TaN compounds on Ta layers 11 improves the performance of the barrier materials. However the relationship between the barrier efficiency and material structure has not been established.…”
To explore potential applications of tantalum and tantalum nitrides ͑TaN͒ as diffusion barrier materials in integrated circuits with Cu interconnects, we carry out detailed first-principles simulations of Cu/Ta and Cu/TaN systems. Various interfacial structures between Cu-and Ta-based compounds are examined by considering different surface orientations, in-plane arrangements, surface terminations, and chemical compositions. The coexistence of strong Cu-N ionic bonding and Ta-Cu covalent/metallic bonding dictates the stable interfacial structures. Using nudged elastic band method, we calculate the diffusion energy barriers of Cu to the pre-existing vacancies across Cu/Ta, Cu/TaN interfaces, and in bulk TaN compounds. As a comparison, Cu diffusion in Si is also studied. It was found that Cu can easily diffuse into Si either spontaneously or with small energy barriers. On the other hand, although the Cu/Ta interfacial diffusion barrier is low, the high vacancy formation energy in Ta renders Cu diffusion difficult. We find that fcc TaN is an excellent candidate for diffusion barrier material owing to its extremely high interfacial diffusion energy barrier. The bulk diffusion barrier of Cu in fcc TaN is also very high.
“…The Cu/ fcc-TaN interface structures remain unclear experimentally except that Cu ͑111͒ has been reported as preferred orientation on fcc-TaN substrate. [8][9][10][11][12][13][14]27,28 Therefore, we will study Cu ͑111͒/fcc-TaN ͑111͒ interfaces by including three Cu ͑111͒ layers on top of TaN ͑111͒ substrate in the firstprinciples calculations. [29][30][31][32] All calculations in this paper are carried out based on first-principles density-functional theory ͑DFT͒ with planewave basis and the projector augmented-wave method as implemented in the Vienna Ab initio Simulation Package.…”
Section: Crystal Structure and Computational Methodsmentioning
confidence: 99%
“…In this work, we take the experimentally observed orientations of Cu/barrier interface: Cu ͑111͒ layers on top of ͑111͒ surface of fcc TaN, [8][9][10][11][12][13][14] ͑110͒ surface of bcc Ta, 9,10,14 ͑001͒ surface of hexagonal Ta 2 N, 5 and ͑001͒ surface of hexagonal TaN. The interfacial cohesive energy is calculated as a function of terminating surface and in-plane arrangement for each of the substrates.…”
Section: B Interfacial Structuresmentioning
confidence: 99%
“…On the experimental side, research is mostly concentrated on the growth of TaN thin films, the characterization of fabricated structures, and the annealing test of barrier effectiveness. [5][6][7][8][9][10][11][12][13][14] It has been shown that the presence of N in TaN compounds enhances the resistivity to diffusions 6,7 and the stacking of TaN compounds on Ta layers 11 improves the performance of the barrier materials. However the relationship between the barrier efficiency and material structure has not been established.…”
To explore potential applications of tantalum and tantalum nitrides ͑TaN͒ as diffusion barrier materials in integrated circuits with Cu interconnects, we carry out detailed first-principles simulations of Cu/Ta and Cu/TaN systems. Various interfacial structures between Cu-and Ta-based compounds are examined by considering different surface orientations, in-plane arrangements, surface terminations, and chemical compositions. The coexistence of strong Cu-N ionic bonding and Ta-Cu covalent/metallic bonding dictates the stable interfacial structures. Using nudged elastic band method, we calculate the diffusion energy barriers of Cu to the pre-existing vacancies across Cu/Ta, Cu/TaN interfaces, and in bulk TaN compounds. As a comparison, Cu diffusion in Si is also studied. It was found that Cu can easily diffuse into Si either spontaneously or with small energy barriers. On the other hand, although the Cu/Ta interfacial diffusion barrier is low, the high vacancy formation energy in Ta renders Cu diffusion difficult. We find that fcc TaN is an excellent candidate for diffusion barrier material owing to its extremely high interfacial diffusion energy barrier. The bulk diffusion barrier of Cu in fcc TaN is also very high.
“…Larger grain size is desirable since larger grain sized Cu line is known to be more resistant to electromigration failure. 18 For samples Nos. 6-10, a drastic increase in the sheet resistance occurs at 600, 750, 800, 650 and 600uC respectively.…”
Ta-Si-N thin films and Cu/Ta-Si-N thin films were deposited on p type Si(111) substrates by magnetron reactive sputtering. Then the films were characterised by four point probe sheet resistance measurement, AFM, SEM and XRD respectively. According to the XRD results, the authors found that the crystallisation of Ta nitrides in Ta-Si-N/Si thin films is suppressed effectively when fabricated by a high Si target sputtering power. As the Si target power varies, the failure temperature of Cu/Ta-Si-N/Si is changed. The sample fabricated by the Si target power of 200 W fails after 800uC rapid thermal annealing and it has the highest failure temperature. The investigation of failure mechanism shows that Cu atoms diffuse through grain boundaries or amorphous structure of the Ta-Si-N barrier, and react with Si to form Cu-Si phase. And it causes the failure of the barrier.
“…Metallic copper and its alloys are coated by electroless plating method as thin films or particles on various substrate materials. These include glass, polymers, metals, metal‐nitride, micro and nano SiC, carbon nanotubes, carbon nanofibers, natural pollen particles and Al 2 O 3 particles . On the other hand, very few studies have been carried out on the wood.…”
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