Related papers: Extrinsic point defects in aluminum antimonide
The most energetically favourable accommodation processes for common impurities and alloying elements in Be metal and Be-Fe-Al intermetallics were investigated using atomic scale simulations. Fe additions, combined with suitable heat…
We present a systematic ab initio study based on density-functional calculations to understand impurity effects in iron-based superconductors. Effective tight-binding Hamiltonians for the d-bands of LaFeAsO with various transition-metal…
In the present theoretical work we have considered impurities, either boron or phosphorous, located at different substitutional sites in silicon quantum dots (Si-QDs) with diameters around 1.5\,nm, embedded in a SiO2 matrix. Formation…
We consider the effects of impurities on topological insulators and superconductors. We start by identifying the general conditions under which the eigenenergies of an arbitrary Hamiltonian H belonging to one of the Altland-Zirnbauer…
Complex multicomponent systems based on PbTe, SnTe, and GeTe are of great interest for infrared devices and high-temperature thermoelectric applications. A deeper understanding of the atomic and electronic structure of these materials is…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
Group IV semiconductor alloys and heterostructures such as SiGe, GeSn, Ge/Si and SiGe:C have been widely used and under extensive research for applications in major microelectronic and photonic devices. In the growth and processing of these…
Antimonene, a new group-VA 2D semiconducting material beyond phosphorene, was recently synthesized through various approaches and was shown to exhibit a good structural integrity in ambient conditions and various interesting properties. In…
Zinc sulfide (ZnS) based materials are widely used in many applications. Yet, due to a lack of detailed knowledge of defect energy levels, the electrical properties and luminescence mechanisms in the materials still give rise to debate.…
This study presents a comprehensive first-principles investigation of the optoelectronic and thermoelectric properties of aluminum antimonide (AlSb) in its cubic (F-43m) and hexagonal (P63mc) phases. Structural optimization was performed…
The influence of a partial substitution with S, Te, Co, Ni and Cu atoms on the electronic structure of the FeSe superconductor has been investigated within the density functional theory. The results of the supercell calculations reveal…
The doping of wide gap semiconductors is an interesting problem both from the scientific and technological point of view. A well known example of this problem is the doping of Cu$_2$O. The only element which has produced an order of…
We present ab-initio simulation of manganese, aluminum and carbon impurities in austenite and demonstrate their inhomogeneous distribution, which involves the repulsion of interstitial carbon atoms, the formation of bonded Mn-C pairs as…
Mossbauer analysis is carried out on CZTS samples, subjected to a low temperature processing at 3000C (S1) and high temperature processing at 5500C under sulfur environment (S2). Loss of Sn is observed in sample S2 due to high temperature…
The structural, electronic, and magnetic properties of 3$d$ transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed germanene are addressed using density functional theory. Based on the adsorption energy, TM atoms…
Elements with low thermal neutron absorption cross-sections are ideal for enhancing structural materials in nuclear systems. In this study, We systematically investigate the segregation and co-segregation behaviors of eleven elements at the…
This study investigates the interfacial characteristics relevant to photovoltaic (PV) devices of the Group--V elemental 2D layers with Si. The surface passivation and carrier selectivity of the interface between $\alpha$ and $\beta$…
Dilute concentrations of antimony (Sb) incorporation into GaN induce strong band-gap bowing and tunable room-temperature photoluminescence from the UV to the green spectral regions. However, the atomistic details of the incorporation of Sb…
We report an ab-initio comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO2, SnO2, and…
Stability and toxicity issues with the hybrid lead iodide perovskite MAPbI$_3$ necessitate a hunt for potential alternatives. Here, we shed light on promising photovoltaic properties of gold mixed-valence halide perovskites…