Related papers: Stability of wurtzite semi-polar surfaces: algorit…
The accurate absolute surface energies of (0001)/(000-1) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the…
Experimental determination of absolute surface energies remains a challenge. We propose a simple method based on two independent measurements on 3D and 2D equilibrium shapes completed by the analysis of the thermal fluctuation of an…
Crystal morphologies are important for the design and functionality of devices based on low-dimensional nanomaterials. The equilibrium crystal shape (ECS) is a key quantity in this context. It is determined by surface energies, which are…
Determining accurate absolute surface energies for polar surfaces of semiconductors has been a great challenge in decades. Here, we propose pseudo-hydrogen passivation to calculate them, using density functional theory approaches. By…
Polaron binding energy and effective mass are calculated for semiconductors with wurtzite crystalline structure from the first order electron-phonon corrections to the self-energy. A recently introduced Frohlich-like electron-phonon…
The challenge of finding an absolute reference energy from first-principles simulations to realigning semiconductor's valence band-top and conduction band-bottom, a theoretical methodology is proposed based on plane-wave calculations as…
We present a universal approach for determining the spontaneous polarization Psp of a wurtzite semiconductor from the emission energies of excitons bound to the different types of stacking faults in these crystals. Employing…
We have studied the driving forces governing reconstructions on polar GaN surfaces employing first-principles total-energy calculations. Our results reveal properties not observed for other semiconductors, as for example a strong tendency…
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…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
Crystal phase semiconductor heterostructures allow for electron confinement without uncertainties caused by chemical intermixing found in material heterostructures and are candidates for next generation optoelectronics devices ranging from…
InN quantum dots (QDs) are considered to be promising nanostructures for different device applications. For any hexagonal AB stacking semiconductor system, polarity is an important feature which affects the electronic properties. Therefore,…
Optical properties of semiconductors can exhibit strong polarization dependence due to crystalline anisotropy. A number of recent experiments have shown that the photoluminescence intensity in free standing nanowires is polarization…
Crystal surfaces are sensitive to the surrounding environment, where atoms left with broken bonds reconstruct to minimize surface energy. In many cases, the surface can exhibit chemical properties unique from the bulk. These differences are…
Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
Polarization arising from non-centrosymmetric wurtzite lattice underpins the physics and functionality of gallium nitride (GaN)-the most produced semiconductor materials second only to silicon. However, recent direct experimental…
While non-nitride III-V semiconductors typically have a zincblende structure, they may also form wurtzite crystals under pressure or when grown as nanowhiskers. This makes electronic structure calculation difficult since the band structures…
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…