A tale of two vacancies

Abstract

In this paper we have applied first-principle density-functional theory to calculate some of the interesting roles played by vacancies in material properties, such as magnetic properties and complex formation. We use as examples our recent results on vacancies in group III-V semiconductors like GaN and II-VI semiconductor like CdTe.

Tuning the Fermi level with topological phase transition by internal strain in a topological insulator Bi2Se3thin film

“…The results are consistent with the previously reported results. 15,[41][42][43][44][45] However, the predicted gap opening in the strained Bi 2 Se 3 thin film is much larger than previously reported values. Moreover, strain induced Rashba like splitting is predicted for 4 and 5 QL Bi 2 Se 3 which is presented in Fig.…”

Phonons of single quintuple Bi2Te3and Bi<

“…This is a unique property of QL crystals such as Bi 2 Te 3 and Bi 2 Se 3 that does not exist in other semiconductor materials that we have studied previously. 35 Next, we will analyze the phonon eigenmodes of bulk Bi 2 Se 3 one by one, and compare those calculated with SO [ Fig. 3(a)] and those calculated without SO [ Fig.…”

Vibrational Signatures of Substitutional Oxygen in CdTe and CdSe

“…Theory is equally in favor of this interpretation as ab initio calculations position the LVM of 16 in a frequency range of 330–350 also coming up with a low formation energy of the defect. [ 21–23 ]…”

“…[ 19,20 ] Results of first principles calculations are in favor of this interpretation. [ 21–23 ] Isotope specific experiments which could unambiguously reveal the chemical nature of the 350 line, however, were not reported. For CdSe, theory places LVMs of substitutional oxygen, , in the range 360–380 .…”