相关论文: Strain and crystal field splitting inversion in II…

Binary III-N nitride semiconductors with wurtzite crystal structure such as GaN and AlN have been long used in many practical applications ranging from optoelectronic to telecommunication. The structurally related ZnGeN2 or ZnSnN2 derived…

We present a theory of local electric polarization in crystalline solids and apply it to study the case of wurtzite group-III nitrides. We show that a local value of the electric polarization, evaluated at the atomic sites, can be cast in…

The nitride semiconductor materials GaN, AlN, and InN, and their alloys and heterostructures have been investigated extensively in the last 3 decades, leading to several technologically successful photonic and electronic devices. Just over…

Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the self-consistent field part of the calculations, the Hartree-Fock program Crystal has been used.…

We employ effective mass theory for degenerate hole-bands to calculate the acceptor binding energies for Be, Mg, Zn, Ca, C and Si substitutional acceptors in GaN and AlN. The calculations are performed through the 6$\times $6…

Since the technological breakthrough prompted by the inception of light emitting diodes based on III-nitrides, these material systems have emerged as strategic semiconductors not only for the lighting of the future, but also for the new…

We present theoretical studies for the third-order elastic constants $C_{ijk}$ in zinc-blende nitrides AlN, GaN, and InN. Our predictions for these compounds are based on detailed ab initio calculations of strain-energy and strain-stress…

We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism.…

We investigate exciton states theoretically in strained GaN/AlN quantum dots with wurtzite (WZ) and zinc-blende (ZB) crystal structures, as well as strained WZ GaN/AlGaN quantum dots. We show that the strain field significantly modifies the…

We present a theoretical analysis of the role that strain plays on the electronic structure of chromium nitride crystals. We use LSDA+U calculations to study the elastic constants, deforma- tion potentials and strain dependence of electron…

The strain and electric fields present in free-standing AlGaN/GaN slabs are examined theoretically within the framework of fully-coupled continuum elastic and dielectric models. Simultaneous solutions for the electric field and strain…

The spin-resolved electronic energy band spectra, as well as partial and total density of electronic states of the crystal AlN, doped with Cr, Mn and Fe, have been evaluated within the projector augmented waves (PAW) approach by means of…

We investigate the effect of basal-plane stacking faults on the structural, electronic, and polarization properties of wurtzite GaN and ZnO. This theoretical study is performed within density-functional theory (DFT) using periodic hexagonal…

In this paper we systematically analyze the electronic structures of polar and nonpolar wurtzite-InN/GaN quantum dots and their modification due to the quantum-confined Stark effect caused by intrinsic fields. This is achieved by combining…

We study the three-dimensional deformation field induced by an axial (In,Ga)N segment in a GaN nanowire. Using the finite element method within the framework of linear elasticity theory, we study the dependence of the strain field on the…

The wurtzite structure is one of the most frequently found crystal structures in modern semiconductors and its inherent spontaneous polarization is a defining materials property. Despite this significance, confusion has been rampant in the…

Controlling the crystal phase and lattice mismatch of semiconductors offers a powerful route to engineer electronic and optical properties of heterostructures. As a consequence, semiconductors in the wurtzite phase are increasingly sought…

Ab initio electronic structure studies of prototypical polar interfaces of wurtzite III-V nitrides show that large uniform electric fields exist in epitaxial nitride overlayers, due to the discontinuity across the interface of the…

Unlike c-plane nitrides, ``non-polar" nitrides grown in e.g. the a-plane or m-plane orientation encounter anisotropic in-plane strain due to the anisotropy in the lattice and thermal mismatch with the substrate or buffer layer. Such…

Boron (B) containing III-nitride materials, such as wurtzite (B,Ga)N alloys, have recently attracted significant interest to tailor the electronic and optical properties of optoelectronic devices operating in the visible and ultraviolet…