Effects of nitrogen and oxygen co-doping on α to β phase transition in tungsten
Source abstract
Abstract
β-W is a potential candidate for spintronic devices, but its formation is a challenge as it is metastable and is stabilized by O doping. Here, using ab initio calculations, we study N doping in W and find it to favor octahedral interstitial sites in α-W but tetrahedral interstitial sites in β-W. The solution energy of N in both α- and β-W is endothermic that makes a transition from α to β-W difficult. However, calculations on interaction of N and N2on small clusters of W for reactive deposition of W films show that N2dissociates on W clusters leading to the incorporation of N in the W film. Further ab initio molecular dynamics simulations on N and O co-doping in α- and β-W show that the β phase becomes energetically favorable over α-W making it possible to form β-W with low O doping and its applications in devices.Graphical abstract
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Research context
OpenAlex topics: Metal and Thin Film Mechanics · Advanced materials and composites · Copper Interconnects and Reliability
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (44)
Show source-provided references
1. C.F. Pai, L. Liu, Y. Li, H.W. Tseng, D.C. Ralph, R.A. Buhrman, Spin transfer torque devices utilizing the giant spin Hall effect of tungsten. Appl. Phys. Lett. 101, 122404 (2012)10.1063/1.4753947 ↗
2. K.-U. Demasius, T. Phung, W. Zhang, B.P. Hughes, S.-H. Yang, A. Kellock, W. Han, A. Pushp, S.S.P. Parkin, Enhanced spin–orbit torques by oxygen incorporation in tungsten films. Nat. Commun. 7, 10644 (2016)10.1038/ncomms10644 ↗
3. T. Jungwirth, J. Wunderlich, K. Olejník, Spin Hall effect devices. Nat. Mater. 11, 382 (2012)10.1038/nmat3279 ↗
4. D. Jhajhria, N. Behera, D.K. Pandya, S. Chaudhary, Dependence of spin pumping in W/CoFeB heterostructures on the structural phase of tungsten. Phys. Rev. B 99, 014430 (2019)10.1103/PhysRevB.99.014430 ↗
5. Q. Hao, G. Xiao, Giant spin Hall effect and switching induced by spin-transfer torque in a W/Co40Fe40B20/MgO structure with perpendicular magnetic anisotropy. Phys. Rev. Appl. 3, 034009 (2015)10.1103/PhysRevApplied.3.034009 ↗
6. C.F. Pai, M.H. Nguyen, C. Belvin, L.H. Vilela-Leão, D.C. Ralph, R.A. Buhrman, Enhancement of perpendicular magnetic anisotropy and transmission of spin-Hall-effect-induced spin currents by a Hf spacer layer in W/Hf/CoFeB/MgO layer structures. Appl. Phys. Lett. 104, 082407 (2014)10.1063/1.4866965 ↗
7. S. Basavaiah, S.R. Pollack, Superconductivity in β-Tungsten Films. J. Appl. Phys. 39, 5548 (1968)10.1063/1.1656012 ↗
8. A. Chattaraj, M.M. Patidar, V. Ganesan, S. Joulie, V. Serin, A. Claverie, V. Kumar, A. Kanjilal, Atomic scale microstructural insights of superconducting β-tungsten thin films. J. Mater. Res. 37, 4338 (2022)10.1557/s43578-022-00803-y ↗
9. S. Kondo, Superconducting characteristics and the thermal stability of tungsten-based amorphous thin films. J. Mater. Res. 7, 853 (1992)10.1557/JMR.1992.0853 ↗
10. M.G. Charlton, G.L. Davis, Allotropes of tungsten. Nature 175, 131 (1955)10.1038/175131b0 ↗
11. P. Petroff, T.T. Sheng, A.K. Sinha, G.A. Rozgonyi, F.B. Alexander, Microstructure, growth, resistivity, and stresses in thin tungsten films deposited by rf sputtering. J. Appl. Phys. 44, 2545 (1973)10.1063/1.1662611 ↗
12. W.R. Morcom, W.L. Worrell, H.G. Sell, H.I. Kaplan, The preparation and characterization of beta-tungsten, a metastable tungsten phase. Metall. Trans. 5, 155 (1974)10.1007/BF02642939 ↗
13. I.A. Weerasekera, S.I. Shah, D.V. Baxter, K.M. Unruh, Structure and stability of sputter deposited beta-tungsten thin films. Appl. Phys. Lett. 64, 3231 (1994)10.1063/1.111318 ↗
14. A. Kiss, Thermoanalytical study of the composition of β-tungsten. J. Therm. Anal. Calorim. 54, 815 (1998)10.1023/A:1010143904328 ↗
15. A. Chattaraj, M. Balal, A.K. Yadav, S.R. Barman, A.K. Sinha, S.N. Jha, S. Joulié, V. Serin, A. Claverie, V. Kumar, A. Kanjilal, Unravelling oxygen driven α to β phase transformation in tungsten. Sci. Rep. 10, 14718 (2020)10.1038/s41598-020-71650-2 ↗
16. A. Chattaraj, S. Joulie, V. Serin, A. Claverie, V. Kumar, Aloke Kanjilal, Crucial role of oxygen on the bulk and surface electronic properties of stable β phase of tungsten. Sci. Rep. 12, 3865 (2022)10.1038/s41598-022-07658-7 ↗
17. G. Hägg, N. Schönberg, β-Tungsten as a tungsten oxide. Acta Crystal. 7, 351 (1954)10.1107/S0365110X54000989 ↗
18. A. Chattaraj, J. Asirvatham, G. Das, G. Manna, P. Saha, V. Kumar, A. Kanjilal, Growth-dependent structural ordering and stability in β-tungsten films for spintronic applications. J. Appl. Phys. 131, 125301 (2022)10.1063/5.0087436 ↗
19. S.M. Rossnagel, I.C. Noyan, C. Cabral Jr., Phase transformation of thin sputter-deposited tungsten films at room temperature. J. Vac. Sci. & Tech. B 20, 2047 (2002)10.1116/1.1506905 ↗
20. I.C. Noyan, T.M. Shaw, C.C. Goldsmith, Inhomogeneous strain states in sputter deposited tungsten thin films. J. Appl. Phys. 82, 4300 (1997)10.1063/1.366237 ↗
21. D. Choi, Phase transformation in thin tungsten films during sputter deposition. Microelectron. Eng. 183, 19 (2017)10.1016/j.mee.2017.10.006 ↗
22. N. Radić, A. Tonejc, J. Ivkov, P. Dubček, S. Bernstorff, Z. Medunić, Sputter-deposited amorphous-like tungsten. Surf. Coat. Technol. 180, 66 (2004)10.1016/j.surfcoat.2003.10.038 ↗
23. T.J. Vink, W. Walrave, J.L.C. Daams, A.G. Dirks, M.A.J. Somers, K.J.A. Van den Aker, Stress, strain, and microstructure in thin tungsten films deposited by dc magnetron sputtering. J. Appl. Phys. 74, 988 (1993)10.1063/1.354842 ↗
24. N. Susa, S. Ando, S. Adachi, Properties of tungsten film deposited on GaAs by RF magnetron sputtering. J. Electrochem. Soc. 132, 2245 (1985)10.1149/1.2114329 ↗
25. M.S. Aouadi, R.R. Parsons, P.C. Wong, K.A.R. Mitchell, Characterization of sputter deposited tungsten films for X-ray multilayers. J. Vac. Sci. Technol. A 10, 273 (1992)10.1116/1.578075 ↗
26. L. Maillé, C. Sant, P. Garnier, A Nanometer Scale Surface Morphology Study of W Thin Films. Mater. Sci. Eng. C 23, 913 (2003)10.1016/j.msec.2003.09.114 ↗
27. Y.G. Shen, Y.W. Mai, Influences of oxygen on the formation and stability of A15 β-W thin films. Mater. Sci. Eng. A 284, 176 (2000)10.1016/S0921-5093(00)00745-0 ↗
28. A. Chattaraj, A. Kanjilal, V. Kumar, Ab initio study of the structural stability and Dirac fermion behaviour in A3B (A = Cr, Mo, W; B = Al, Ga, In, Si, Ge, Sn, Be) and W3M, M = Ru Ta, Re, Os, Ir, Au. Physica B 646, 414315 (2022)10.1016/j.physb.2022.414315 ↗
29. L. Boukhris, J.M. Poitevin, Electrical resistivity, structure and composition of dc sputtered WNx films. Thin Solid Films 310, 222 (1997)10.1016/S0040-6090(97)00348-9 ↗
30. C.C. Baker, S.I. Shah, Reactive sputter deposition of tungsten nitride thin films. J. Vacuum Sci. Technol. A 20, 1699 (2002)10.1116/1.1498278 ↗
31. B. Wicher, R. Chodun, K. Nowakowska-Langier, M. Trzcinski, L. Skowroński, S. Okrasa, R. Minikayev, M.K. Naparty, K. Zdunek, Chemical and structural characterization of tungsten nitride (WNx) thin films synthesized via Gas Injection Magnetron Sputtering technique. Vacuum 165, 266 (2019)10.1016/j.vacuum.2019.04.020 ↗
32. J. Liu, K. Barmak, Topologically close-packed phases: deposition and formation mechanism of metastable β-W in thin films. Acta Mater. 104, 223 (2016)10.1016/j.actamat.2015.11.049 ↗
33. T. Tulenbergenov, M. Skakov, A. Kolodeshnikov, V. Zuev, B. Rakhadilov, I. Sokolov, D. Ganovichev, A. Miniyazov, O. Bukina, Interaction between nitrogen plasma and tungsten. Nucl. Mater. Energy 13, 63 (2017)10.1016/j.nme.2017.07.005 ↗
34. J.A. Hofer et al., Elucidating the role of disorder introduced by nitrogen in the superconducting properties of tungsten thin films. Mater. Adv. 4(1), 150–156 (2023)10.1039/D2MA00935H ↗
35. K.K.V. Sethu, S. Ghosh, S. Couet, J. Swerts, B. Sorée, J. De Boeck, G.S. Kar, K. Garello, Optimization of tungsten β-phase window for spin-orbit-torque magnetic random-access memory. Phys. Rev. Appl. 16, 064009 (2021)10.1103/PhysRevApplied.16.064009 ↗
36. N.M.G. Parreira, N.J.M. Carvalho, F. Vaz, A. Cavaleiro, Mechanical evaluation of unbiased W-O–N coatings deposited by dc reactive magnetron sputtering. Surf. Coat. Technol. 200, 6511 (2006)10.1016/j.surfcoat.2005.11.020 ↗
37. K.Y. Ahn, S.B. Brodsky, C.Y. Ting, J. Kim, Properties of reactively sputtered tungsten films in nitrogen and oxygen. J. Vac. Sci. Technol. A 4, 3111 (1986)10.1116/1.573638 ↗
38. Y.L. Liu, S. Jin, Y. Zhang, Interaction between impurity nitrogen and tungsten: a first-principles investigation. Chin. Phys. B 21, 016105 (2012)10.1088/1674-1056/21/1/016105 ↗
39. D. Nguyen-Manh, Ab-initio modelling of point defect-impurity interaction in tungsten and other bcc transition metals. Adv. Mater. Res. 59, 253–256 (2009)10.4028/www.scientific.net/AMR.59.253 ↗
40. M.H.F. Sluiter, Interstitials in tetrahedrally close-packed phases: C, N, O, and F in β-tungsten from first principles. Phys. Rev. B 80(22), 220102 (2009)10.1103/PhysRevB.80.220102 ↗
41. K.P. Huber, G. Herzberg, Molecular spectra and molecular structure. IV. constants of diatomic molecules (Van Nostrand Reinhold Co, New York, 1979)10.1007/978-1-4757-0961-2 ↗
42. G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758 (1999)10.1103/PhysRevB.59.1758 ↗
43. P.E. Blöchl, Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994)10.1103/PhysRevB.50.17953 ↗
44. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)10.1103/PhysRevLett.77.3865 ↗