اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدAnomalous band-gap bowing of AlN(1-x)Px alloy
207
0
0.0
(
0
)
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
Electronic structure of zinc blende AlN(1-x)$Px alloy has been calculated from first principles. Structural optimisation has been performed within the framework of LDA and the band-gaps calculated with the modified Becke-Jonson (MBJLDA) method. Two approaches have been examined: the virtual crystal approximation (VCA) and the supercell-based calculations (SC). The composition dependence of the lattice parameter obtained from the SC obeys Vegards law whereas the volume optimisation in the VCA leads to an anomalous bowing of the lattice constant. A strong correlation between the band-gaps and the structural parameter in the VCA method has been observed. On the other hand, in the SC method the supercell size and atoms arrangement (clustered vs. uniform) appear to have a great influence on the computed band-gaps. In particular, an anomalously big band-gap bowing has been found in the case of a clustered configuration with relaxed geometry. Based on the performed tests and obtained results some general features of MBJLDA are discussed and its performance for similar systems predicted.
قيم البحث
اقرأ أيضاً
We study via density functional-based molecular dynamics the structural and dynamical properties of the rare earth silicon amorphous alloy Y_xSi_{1-x} for x=0.093 and x=0.156. The Si network forms cavities in which a Y^{3+} cation is entrapped. Its e
lectrons are transferred to the Si network and are located in the dangling bonds of the Si atoms that line the Y cavities. This leads to the presence of low coordinated Si atoms that can be described as monovalent or divalent anions. For x=0.156, the cavities touch each other and share Si atoms that have two dangling bonds. The vibrational spectrum is similar to that of amorphous Si. However, doping induces a shoulder at 70 cm^{-1} and a pronounced peak at 180 cm^{-1} due to low coordinated Si.
A combined experimental and theoretical study is presented of the band gap of AlInN, confirming the breakdown of the virtual crystal approximation (VCA) for the conduction and valence band edges. Composition dependent bowing parameters for these quan
tities are extracted. Additionally, composition dependent band offsets for GaN/AlInN systems are provided. We show that local strain and built-in fields affect the band edges significantly, leading to optical polarization switching at much lower In composition than expected from a VCA approach.
An analysis of the optical response of a triangular-shaped photonic band-gap prism is presented. Numerical simulations have been performed in the framework of multiple-scattering theory, which is applied considering spot illumination to avoid diffrac
tion effects. First of all, refractive properties in the frequency range below the first TM band-gap are analyzed and compared with the available experimental data. It validates the approach employed and supports the predictions obtained in the frequency range above the gap. At these high frequencies we found an unusual superprism effect characterized by an angle- and frequency-sensitivity of the intensity of outgoing beams. We report several representative examples that could be used in device applications. The results are interpreted in terms of the corresponding semi-infinite photonic crystal, through the analysis of the coupling between external radiation and bulk eigenmodes, using the 2D Layer- Korringa-Kohn-Rostoker method. The procedure presented here constitutes a simple but functional alternative to the methods used until now with the same purpose.
Anion substitution with bismuth (Bi) in III-V semiconductors is an effective method for experimental engineering of the band gap Eg at low Bi concentrations, in particular in gallium arsenide (GaAs). The inverse Bi-concentration dependence of Eg has
been found to be linear at low concentrations x and dominated by a valence band-defect level anticrossing between As and Bi occupied p levels. This dependence breaks down at high concentrations where empirical models accounting only for the As-Bi interaction are not applicable. Predictive models for the valence band hybridization require a first-principle understanding which can be obtained by density functional theory with the main challenges being the proper description of Eg and the spin-orbit coupling. By using an efficient method to include these effects, it is shown here that at high concentrations Eg is modified mainly by a Bi-Bi p orbital interaction and by the large Bi atom-induced strain. This points to the role of different atomic configurations obtained by varying the experimental growth conditions in engineering arsenide band gaps, in particular for telecommunication laser technology.
AlN thin films have been grown on Si (100) substrates by reactive ion beam sputter deposition (IBSD) at different substrate temperatures varying from room temperature (RT) to 500oC. Substrate temperature induced microstructural transition from amorph
ous at RT, nanocrystalline at 300oC to microcrystalline at 400oC has been observed by Transmission Electron Microscopy (TEM). Average surface roughness (Ra) and morphology has been explored by using Atomic Force Microscopy (AFM). UV-VIS spectrophotometry has been employed to probe the substrate temperature induced changes in optical band-gap (Eg) of grown thin films in reflectance mode. It was found that Eg was increased from 5.08 to 5.21 eV as substrate temperature was increased from RT to 500oC. Urbach energy tail (Eu) along with weak absorption tail (WAT) energy (Et) have been estimated to account for the optical disorder which was found to decrease with associated increase in Eg.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
