Theoretical investigation of intrinsic point defects and the oxygen migration behavior in rare earth hafnates
Sign Up to like & getrecommendations! Published in 2021 at "Ceramics International"
DOI: 10.1016/j.ceramint.2021.02.058
Abstract: Abstract In this work, the composition-dependent point defect types and formation energies of RE2Hf2O7 (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) as well as the oxygen diffusion behavior are systematically investigated by first-principles… read more here.
Keywords: investigation intrinsic; intrinsic point; pyrochlore hafnates; theoretical investigation ... See more keywords
Intrinsic point defects and charge carrier trapping in monolayer BiOX (X = I, Br, and Cl)
Sign Up to like & getrecommendations! Published in 2021 at "Ceramics International"
DOI: 10.1016/j.ceramint.2021.07.230
Abstract: Abstract Two-dimensional (2D) layered bismuth oxyhalides, BiOX (X = I, Br, and Cl), have great potential in optoelectronics and photocatalysis applications. The intrinsic point defects are crucial for carrier conductivity and transport. However, the understanding for defect… read more here.
Keywords: intrinsic point; carrier trapping; point defects; charge carrier ... See more keywords
Interactions between helium, hydrogen and intrinsic point defects in TaC crystal
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.01.228
Abstract: Abstract Tantalum carbide is not only an important precipitate in reduced-activation steels, but also an ultrahigh-temperature ceramic useful for protective coating. Under 14 MeV neutron irradiation, He and H atoms are produced from the (n, α)… read more here.
Keywords: hydrogen; vacancy; point defects; point ... See more keywords
Density functional theory study on concentration of intrinsic point defects in growing N-doped Czochralski Si crystal
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Crystal Growth"
DOI: 10.1016/j.jcrysgro.2021.126249
Abstract: Abstract In silicon (Si) crystal growth done using the Czochralski method, doping of nitrogen (N) atoms at a concentration of about 1014 atoms/cm3 reduces the size of void defects. Therefore, N-doping technology is commonly used… read more here.
Keywords: intrinsic point; density functional; point defects; concentration ... See more keywords
Reverse manipulation of intrinsic point defects in ZnO-based varistor ceramics through Zr-stabilized high ionic conducting β III -Bi 2 O 3 intergranular phase
Sign Up to like & getrecommendations! Published in 2017 at "Journal of The European Ceramic Society"
DOI: 10.1016/j.jeurceramsoc.2017.10.054
Abstract: Abstract Intrinsic point defect structure plays a crucial role in functional ceramics with a grain-grain boundary microstructure. In the present study, a novel method of reversely manipulating intrinsic point defects (oxygen vacancy, Vo and zinc… read more here.
Keywords: phase; based varistor; point defects; point ... See more keywords
Intrinsic point defects in half-Heusler AuMnSn
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2019.109328
Abstract: Abstract Experimental evidences have revealed the existence of intrinsic defects in Half-Heusler AuMnSn (HH-AMS). In this work, using density-functional theory, we explore the energetics, electronic and magnetic properties of intrinsic point defects in HH-AMS crystal… read more here.
Keywords: heusler aumnsn; point defects; half heusler; intrinsic point ... See more keywords
Intrinsic point defects in halide double perovskite Cs2NaBiCl6 insight from first-principles
Sign Up to like & getrecommendations! Published in 2021 at "Thin Solid Films"
DOI: 10.1016/j.tsf.2021.138781
Abstract: Abstract Various lead-free perovskite materials have recently been studied as optoelectronic materials. As one of the most promising double halide perovskite materials, Cs2NaBiCl6 has been widely studied, however, the stability and native defects have been… read more here.
Keywords: intrinsic point; first principles; native defects; defects halide ... See more keywords
Evolution of the Intrinsic Point Defects in Bismuth Telluride Based Thermoelectric Materials.
Sign Up to like & getrecommendations! Published in 2019 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.9b15198
Abstract: In polycrystalline bismuth-telluride-based thermoelectric materials, mechanical deformation induced donor-like effect can introduce a high concentration of electrons to change thermoelectric properties through the evolution of intrinsic point defects. However, the evolution law of these point… read more here.
Keywords: point defects; bismuth telluride; evolution intrinsic; point ... See more keywords
Intrinsic point defects in off-stoichiometric Cu2ZnSnSe4: A neutron diffraction study
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Applied Physics"
DOI: 10.1063/1.4997402
Abstract: This work is an experimental study of intrinsic point defects in off-stoichiometric kesterite type CZTSe by means of neutron powder diffraction. We revealed the existence of copper vacancies (VCu), various cation anti site defects (CuZn,… read more here.
Keywords: point defects; stoichiometry; cztse; intrinsic point ... See more keywords
Physics of intrinsic point defects in bismuth oxychalcogenides: A first-principles investigation
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Applied Physics"
DOI: 10.1063/1.5040690
Abstract: As quasi two-dimensional semiconductors, bismuth oxychalcogenides (BOXs) have been demonstrated as potential candidates for high-speed and low-power electronics because of their exceptional environmental stability and high carrier mobility. Here, thermodynamics of growth and a series… read more here.
Keywords: point defects; physics; point; bismuth oxychalcogenides ... See more keywords
First-Principles Study of Intrinsic Point Defects of Monolayer GeS
Sign Up to like & getrecommendations! Published in 2021 at "Chinese Physics Letters"
DOI: 10.1088/0256-307x/38/2/026103
Abstract: The properties of six kinds of intrinsic point defects in monolayer GeS are systematically investigated using the “transfer to real state” model, based on density functional theory. We find that Ge vacancy is the dominant… read more here.
Keywords: intrinsic point; monolayer; point defects; monolayer ges ... See more keywords