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Register a new userExtension of the LDA-1/2 method to the material class of bismuth containing III-V semiconductors
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Sven Christian Liebscher
Publication date
2020
fields
Physics
and research's language is
English
Authors
Sven C. Liebscher
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The LDA-1/2 method is employed in density functional theory calculations for the electronic structure of III-V dilute bismide systems. For the representative example of Ga(SbBi) with Bi concentrations below $10 %$, it is shown that this method works very efficiently, especially due to its reasonably low demand on computer memory. The resulting bandstructure and wavefunctions are used to compute the interaction matrix elements that serve as input to microscopic calculations of the optical properties and intrinsic losses relevant for optoelectronic applications of dilute bismides.
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The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number of cases, however some of its limitations or ambiguities on how to apply it to covalent semiconductors have been pointed out recently [K.-H. Xue et al., Comput. Mater. Science 153, 493 (2018)]. In this work, we investigate in detail some of the problems of the DFT-1/2 method with a focus on two classes of materials: covalently bonded semiconductors and transition-metal oxides. We argue for caution in the application of DFT-1/2 to these materials, and the condition to get an improved band gap is a spatial separation of the orbitals at the valence band maximum and conduction band minimum.
The element-specific technique of x-ray magnetic circular dichroism (XMCD) is used to directly determine the magnitude and character of the valence band orbital magnetic moments in (III,Mn)As ferromagnetic semiconductors. A distinct dichroism is observed at the As K absorption edge, yielding an As 4p orbital magnetic moment of around -0.1 Bohr magnetons per valence band hole. This is strongly influenced by strain, indicating its crucial influence on the magnetic anisotropy. The dichroism at the Ga K edge is much weaker. The K edge XMCD signals for Mn and As both have positive sign, which indicates the important contribution of Mn 4p states to the Mn K edge spectra.
We demonstrate how first-principles calculations using density-functional theory (DFT) can be applied to gain insight into the molecular processes that rule the physics of materials processing. Specifically, we study the molecular beam epitaxy (MBE) of arsenic compound semiconductors. For homoepitaxy of GaAs on GaAs(001), a growth model is presented that builds on results of DFT calculations for molecular processes on the beta2-reconstructed GaAs(001) surface, including adsorption, desorption, surface diffusion and nucleation. Kinetic Monte Carlo simulations on the basis of the calculated energetics enable us to model MBE growth of GaAs from beams of Ga and As_2 in atomistic detail. The simulations show that island nucleation is controlled by the reaction of As_2 molecules with Ga adatoms on the surface. The analysis reveals that the scaling laws of standard nucleation theory for the island density as a function of growth temperature are not applicable to GaAs epitaxy. We also discuss heteroepitaxy of InAs on GaAs(001), and report first-principles DFT calculations for In diffusion on the strained GaAs substrate. In particular we address the effect of heteroepitaxial strain on the growth kinetics of coherently strained InAs islands. The strain field around an island is found to cause a slowing-down of material transport from the substrate towards the island and thus helps to achieve more homogeneous island sizes.
Recent studies reveal that four-phonon scattering is generally important in determining thermal conductivities of solids. However, these studies have been focused on materials where thermal conductivity $kappa$ is dominated by acoustic phonons, and the impact of four phonon scattering, although significant, is still generally smaller than three-phonon scattering. In this work, taking AlSb as example, we demonstrated that four-phonon scattering is even more critical to three-phonon scattering as it diminishes optical phonon thermal transport, and therefore significantly reduces the thermal conductivities of materials in which optical branches have long three-phonon lifetimes. Also, our calculations show that four-phonon scattering can play an extremely important role in weakening the isotope effect on $kappa$. Specifically, four-phonon scattering reduces the room-temperature $kappa$ of the isotopically pure and natural-occurring AlSb by 70$%$ and 50$%$, respectively. The reduction for isotopically pure and natural-occurring c-GaN is about 34$%$ and 27$%$, respectively. For isotopically-pure w-GaN, the reduction is about 13$%$ at room temperature and 25$%$ at 400 K. These results provided important guidance for experimentalists for achieving high thermal conductivities in III-V compounds for applications in semiconductor industry.
Spin splitting of photoelectrons in p-type and electrons in n-type III-V Mn-based diluted magnetic semiconductors is studied theoretically. It is demonstrated that the unusual sign and magnitude of the apparent s-d exchange integral reported for GaAs:Mn arises from exchange interactions between electrons and holes bound to Mn acceptors. This interaction dominates over the coupling between electrons and Mn spins, so far regarded as the main source of spin-dependent phenomena. A reduced magnitude of the apparent s-d exchange integral found in n-type materials is explained by the presence of repulsive Coulomb potentials at ionized Mn acceptors and a bottleneck effect.
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