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Register a new userStrain-dependent local empirical pseudopotentials for lattice mismatched III-V semiconductors, their alloys, heterostructures and nanostructures
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For the latest EPM potentials, please see appendix A in Physical Review B, 59, 15270 (1999)
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Semiconductor heterostructure is a critical building block for modern semiconductor devices. However, forming semiconductor heterostructures of lattice-mismatch has been a great challenge for several decades. Epitaxial growth is infeasible to form abrupt heterostructures with large lattice-mismatch while mechanical-thermal bonding results in a high density of interface defects and therefore severely limits device applications. Here we show an ultra-thin oxide-interfaced approach for the successful formation of lattice-mismatched semiconductor heterostructures. Following the depiction of a theory on the role of interface oxide in forming the heterostructures, we describe experimental demonstrations of Ge/Si (diamond lattices), Si/GaAs (zinc blende lattice), GaAs/GaN (hexagon lattice), and Si/GaN heterostructures. Extraordinary electrical performances in terms of ideality factor, current on/off ratio, and reverse breakdown voltage are measured from p-n diodes fabricated from the four types of heterostructures, significantly outperforming diodes derived from other methods. Our demonstrations indicate the versatility of the ultra-thin-oxide-interface approach in forming lattice-mismatched heterostructures, open up a much larger possibility for material combinations for heterostructures, and pave the way toward broader applications in electronic and optoelectronic realms.
The Semi-Empirical TB model developed in part I is applied to metal transport problems of current relevance in part II. A systematic study of the effect of quantum confinement, transport orientation and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain.
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.
Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice thermal conductivity in these ultra-thin systems is challenging and the impact of dopant atoms and hetero-phase interfaces, introduced unintentionally during synthesis or as part of deliberate material design, on thermal transport properties is not understood. Here, we use non-equilibrium molecular dynamics simulations to calculate lattice thermal conductivity of (Mo|W)Se$_2$ monolayer crystals including Mo$_{1-x}$W$_x$Se$_2$ alloys with substitutional point defects, periodic MoSe$_2$|WSe$_2$ heterostructures with characteristic length scales and scale-free fractal MoSe$_2$|WSe$_2$ heterostructures. Each of these features has a distinct effect on phonon propagation in the crystal, which can be used to design fractal and periodic alloy structures with highly tunable thermal conductivities. This control over lattice thermal conductivity will enable applications ranging from thermal barriers to thermoelectrics.
We derive first- and second-order piezoelectric coefficients for the zinc-blende III-V semiconductors, {Al,Ga,In}-{N,P,As,Sb}. The results are obtained within the Heyd-Scuseria-Ernzerhof hybrid-functional approach in the framework of density functional theory and the Berry-phase theory of electric polarization. To achieve a meaningful interpretation of the results, we build an intuitive phenomenological model based on the description of internal strain and the dynamics of the electronic charge centers. We discuss in detail first- and second-order internal strain effects, together with strain-induced changes in ionicity. This analysis reveals that the relatively large importance in the III-Vs of non-linear piezoelectric effects compared to the linear ones arises because of a delicate balance between the ionic polarization contribution due to internal strain relaxation effects, and the contribution due to the electronic charge redistribution induced by macroscopic and internal strain.
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