First principles study of electronic, optical and transport properties of bulk and monolayer SnO

E Maskar, AF Lamrani, M Belaiche, A Es-Smairi… - Superlattices and …, 2021 - Elsevier
In this study, we used first principles calculations to investigate the influence of extracting the
SnO (ML) monolayer, through electronic, optical and transport properties. Our simulation …

Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (111In → )111Cd-Doped SnO2 Semiconductor: Ab Initio …

GN Darriba, EL Muñoz, AW Carbonari… - The Journal of …, 2018 - ACS Publications
In this paper we investigate the effect of Cd doping at ultralow concentrations in SnO2 both
experimentally, by measuring the temperature dependence of the electric quadrupole …

Ab initio study of structural and electronic properties and hyperfine interactions at the Ta nucleus in Ta-doped monoclinic

RE Alonso, LA Errico, EL Peltzer y Blancá… - Physical Review B …, 2008 - APS
The electronic and structural properties of pure and Ta-doped monoclinic HfO 2 have been
examined by means of ab initio density-functional calculations. The full-potential linear …

Insights into the aftereffects phenomenon in solids based on DFT and time-differential perturbed angular correlation studies in -doped tin oxides

GN Darriba, EL Muñoz, D Richard, AP Ayala… - Physical Review B, 2022 - APS
Recently, a model based on a combined ab initio/time-differential perturbed γ-γ angular
correlation (TDPAC) study in the In 111 (→ Cd 111)-doped SnO 2 semiconductor was …

Coexistence of different charge states in Ta-doped monoclinic : Theoretical and experimental approaches

MA Taylor, RE Alonso, LA Errico, A López-García… - Physical Review B …, 2010 - APS
A combination of experiments and ab initio quantum-mechanical calculations has been
applied to examine hyperfine interactions in Ta-doped hafnium dioxide. Although the …

Dynamic hyperfine interactions in 111In (111Cd)-doped ZnO semiconductor: PAC results supported by ab initio calculations

EL Munõz, ME Mercurio, MR Cordeiro… - Physica B: Condensed …, 2012 - Elsevier
In this work, we present results of Time-Differential γ–γ Perturbed-Angular-Correlations
(PAC) experiments performed in 111Cd-doped ZnO semiconductor. The PAC technique has …

Cd and In-doping in thin film SnO2

J Schell, DC Lupascu, A Wilson Carbonari… - Journal of Applied …, 2017 - pubs.aip.org
In this paper, we investigate the effects of doping in the local structure of SnO 2 by
measuring the hyperfine interactions at impurity nuclei using the Time Differential Perturbed …

Impurity Centers in Oxides Investigated by γ-γ Perturbed Angular Correlation Spectroscopy and Ab Initio Calculations

AF Pasquevich, M Rentería - Defect and Diffusion Forum, 2011 - Trans Tech Publ
In this chapter Perturbed Angular Correlation (PAC) experiments on binary oxides are
described. These experiments provide local-scale fingerprints about the formation …

Incorporation of Cd-Doping in SnO2

J Schell, TT Dang, AW Carbonari - Crystals, 2020 - mdpi.com
Tuning the electrical properties of materials by controlling their doping content has been
utilized for decades in semiconducting oxides. Here, an atomistic view is successfully …

Local Crystalline Structure of Doped Semiconductor Oxides Characterized by Perturbed Angular Correlations: Experimental and Theoretical Insights

A Burimova, AW Carbonari, NP de Lima… - Crystals, 2022 - mdpi.com
Doping semiconductor oxides with trace amounts of non-native elements can improve their
properties such as bandgap and conductivity. The lack of local techniques makes the …