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 compounds

Nanoscale W1−xSix layers with different Si content were deposited by magnetron sputtering on amorphous silicon layers. The structure and stress evolution during deposition were monitored and in real time. Thus, it was possible to disentangle different origins of stress built-up (interface formation, phase formation, grain growth, and texture) on the nanoscale. It was found that the bcc phase with a composition-dependent texture forms at low Si content (less than 10% Si), but only above a critical thickness. At intermediate Si content (13.9% and 16.5% Si), or low Si content and low thicknesses (≲4.5 nm), the β phase with A15 structure and coexisting phases (bcc or amorphous) form, while a single, amorphous phase is observed at high Si content (≳22% Si). An A15 formation driven by impurities (O,C,N) was excluded by combined x-ray photoelectron spectroscopy and x-ray diffraction measurements on a second sample series. calculations of substitutional bcc and A15 W1−xSix alloys support the formation of A15 at higher Si content. The A15-containing interlayer should be taken into account when discussing the superconductivity of W/Si multilayers. The stress evolution during deposition of W1−xSix was correlated with the microstructure evolution, and compared to similar observations for Mo1−xSix. Due to the crystalline phase (bcc/A15) and bcc texture ([111] and [110]) competition, the structure formation of W1−xSix shows a higher complexity. This explains the wide range of stress states (from tensile to compressive) observed after deposition of W1−xSix. Nanoscale W-Si based stress-compensation layers could be employed for tailoring the stress state of nonepitaxial semiconductor devices. Published by the American Physical Society 2024

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Effects of nitrogen and oxygen co-doping on α to β phase transition in tungsten

Chattaraj,

Kanjilal,

Kumar

2024

Journal of Materials Research

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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 compounds

Cited by 3 publications

References 59 publications

Structure search for transition metal clusters. Towards a rational understanding of their size-dependent properties

Structure search for transition metal clusters. Towards a rational understanding of their size-dependent properties

Real-time study of the interplay between phase formation and stress evolution at the W1−xSix/a−Si interface

Effects of nitrogen and oxygen co-doping on α to β phase transition in tungsten

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