Carrier, spin, charge current, and spin current injection by one- and two-color optical schemes are investigated within 30-band k·p theory. Parameters of the band model are optimized to give full-Brillouin zone band structures for GaAs and Ge that give accurate Γ-point effective masses and gyromagnetic factors and give access to the L valley, and to the E₁ and E₁+Δ₁ critical points in the linear optical absorption. Calculations of one- and two-photon carrier and spin injection and two-color current injection are performed for excitation energies in the range of 0—4 eV in GaAs and 0—3.5 eV in Ge. Significant spin and spin current injection occurs with 30% spin polarization in GaAs and Ge at photon energy matching the E₁ critical point. Further, the anisotropy and disparity of the current injection between parallel and perpendicular linearly-polarized beam configurations are calculated. For light propagating along a <111> crystal axis, anisotropic contributions in coherent current control and two-photon spin injection give rise to normal current components and in-plane spin components. In Ge, contributions from the holes to spin, electrical current, and spin current injection are investigated. Optical orientation results in 83% spin-polarized holes at the band edge. The effects of carrier dynamics in Ge are treated within a rate-equation model. The detection of spin dynamics in a pump-probe setup is considered, and the Fermi-factor approach is justified for electrons but not for holes. Carrier and current injection are further investigated in single-layer and bilayer graphene within the tight-binding model. In single-layer graphene, the linear-circular dichroism in two-photon absorption yields an absorption coefficient that is twice as large for circularly polarized light compared to linearly polarized light. Coherent current injection is largest for co-circularly polarized beams and zero for cross-circularly polarized beams. For linearly polarized beams, the magnitude of the injected current is independent of beam polarizations. In contrast, the injected current in bilayer graphene shows disparity between parallel and perpendicular configurations of the beams. The resulting angular dependence of the current is a macroscopic, measurable consequence of interlayer coupling in the bilayer.

Les dispositifs spintroniques exploitent le degré de liberté du spin électronique pour traiter l'information. Dans cette thèse, nous étudions les propriétés de transport quantique dépendant du spin pour optimiser les performances des composants associés. Par l’approche ab initio, nous calculons la magnétorésistance à effet tunnel (tunneling magnetoresistance, TMR), l’effet Hall de spin (spin Hall effect, SHE) et l’efficacité de l’injection de spin (spin injection efficiency, SIE). Nous montrons ainsi que les métaux lourds (heavy metals, HM) influencent la TMR dans des jonctions tunnel magnétiques (magnetic tunnel junctions, MTJs) à base de MgO. L’utilisation de W, Mo, ou Ir peut améliorer la TMR. De plus, le dopage par substitution aide à optimiser le SHE dans les HMs, ce qui renforce les angles de Hall de spin (SHA) pour rendre plus efficace le renversement d’aimantation par couple spin-orbite (spin-orbit torque, SOT) dans les MTJ. Afin de contourner les problèmes induits par le désaccord de maille entre couches ferromagnétiques et MgO, nous avons conçu une MTJ basée sur l'hétérojonction VSe₂/MoS₂ de van der Waals (vdW) et calculons la TMR à température ambiante. L’apparition d’effets de résonance tunnel permet d’utiliser la tension appliquée pour moduler la TMR dans cette structure. Nous proposons également d’y favoriser le SOT en utilisant des matériaux 2D avec un fort SHE. MoTe₂ et WTe₂ apparaissent comme de bons candidats. Ces dichalcogénures de métaux de transition (transition metal dichalcogenides, TMDC) présentent un fort SHE ainsi que de grands SHA grâce à leur faible conductivité électrique. Enfin, motivés par la demande d'un dispositif commutable bidimensionnel à grande longueur de diffusion spin, nous étudions un système d'injection de spin dans le silicène et obtenons des SIE élevés sous tension appliquée. L’ensemble de ces travaux apportent un éclairage pour la recherche de nouveaux dispositifs spintroniques. / Spintronics devices manipulate the electron spin degree of freedom to process information. In this thesis, we investigate spin-dependent quantum transport properties to optimize the performances of spintronics devices. Through ab initio approach, we research the tunneling magnetoresistance (TMR), spin Hall effect (SHE), as well as spin injection efficiency (SIE). It has been demonstrated that heavy metals (HMs) are able to modulate TMR effects in MgO-based magnetic tunnel junctions (MTJs), and tungsten, molybdenum, and iridium are promising to enhance TMR. Moreover, substitutional atom doping can effectively optimize SHE of HMs, which would strengthen spin Hall angles (SHAs) to achieve efficient spin-orbit torque (SOT) switching of MTJs. To eliminate the mismatch between ferromagnetic and barrier layers in MgO-based MTJs, we design the MTJ with bond-free van der Waals (vdW) heterojunction VSe₂/MoS₂ and report the room-temperature TMR. The occurrence of quantum-well resonances enables voltage control to be an effective method to modulate TMR ratios in vdW MTJ. We put forward the idea of SOT vdW MTJ, which employs SOT to switch vdW MTJ and requires vdW materials with strong SHE. Research on MoTe₂ and WTe₂ verifies the possibility of realizing this idea. Both of them are layered transition metal dichalcogenides (TMDC) and exhibit strong SHEs, as well as large SHAs thanks to their low electrical conductivity. Lastly, motivated by the demand of a two-dimensional (2D) switchable device with long spin diffusion length, we construct the spin injection system with silicene monolayer, and reveal high SIEs under electric fields. Works in this thesis would advance the research of spintronics devices.

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