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Register a new userFirst-principle study of the near-IR luminescence centers in Bi2O3-GeO2 andBi2O3-SiO2 glasses
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First-principle study of bismuth-related oxygen-deficient centers ($=$Bi$cdots$Ge$equiv$, $=$Bi$cdots$Si$equiv$, and $=$Bi$cdots$Bi$=$ oxygen vacancies) in Bi$_2$O$_3$-GeO$_2$, Bi$_2$O$_3$-SiO$_2$, Bi$_2$O$_3$-Al$_2$O$_3$-GeO$_2$, and Bi$_2$O$_3$-Al$_2$O$_3$-SiO$_2$ hosts is performed. A comparison of calculated spectral properties of the centers with the experimental data on luminescence emission and excitation spectra suggests that luminescence in the 1.2-1.3 $mu$m and 1.8-3.0 $mu$m ranges in Bi$_2$O$_3$-GeO$_2$ glasses and crystals is likely caused by $=$Bi$cdots$Ge$equiv$ and $=$Bi$cdots$Bi$=$ centers, respectively, and the luminescence near 1.1 $mu$m in Bi$_2$O$_3$-Al$_2$O$_3$-GeO$_2$ glasses and crystals may be caused by $=$Bi$cdots$Ge$equiv$ center with (AlO$_4$)$^-$ center in the second coordination shell of Ge atom.
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Experimental and computer-modeling studies of spectral properties of crystalline AgCl doped with metal bismuth or bismuth chloride are performed. Broad near-IR luminescence band in the 0.8--1.2mkm range with time dependence described by two exponential components corresponding to the lifetimes of 1.5 and 10.3mks is excited mainly by 0.39--0.44mkm radiation. Computer modeling of probable Bi-related centers in AgCl lattice is performed. On the basis of experimental and calculation data a conclusion is drawn that the IR luminescence can be caused by Bi^+ ion centers substituted for Ag^+ ions.
Subvalent bismuth centers (interstitial $Bi^{+}$ ion, Bi$_5^{3+}$ cluster ion, and Bi$_4^0$ cluster) are examined as possible centers of broadband near-IR luminescence in bismuth-doped solids on the grounds of quantum-chemical modeling and experimental data.
A comparative first-principles study of possible bismuth-related centers in TlCl and CsI crystals is performed and the results of computer modeling are compared with the experimental data. The calculated spectral properties of the bismuth centers suggest that the IR luminescence observed in TlCl:Bi is most likely caused by Bi--Vac(Cl) centers (Bi^+ ion in thallium site and a negatively charged chlorine vacancy in the nearest anion site). On the contrary, Bi^+ substitutional ions and Bi_2^+ dimers are most likely responsible for the IR luminescence observed in CsI:Bi.
Ferroelectric HfO2 (fe-HfO2) has garnered increasing research interest for nonvolatile memories and low-power transistors. However, many challenges are to be resolved. One of them is the depolarizing effect that is commonly attributed to the formation of fe-HfO2: electrode interface. In addition to this interface, it is not hard to find that HfO2 is rarely used in isolation but most often in combination with non-ferroelectric dielectric in real device for practical reasons. This leads to the formation of fe-HfO2: dielectric interface. Recently, counterintuitive enhancement of ferroelectricity in fe-HfO2 grown on SiO2 has been discovered experimentally, opening up a previously unknown region in design space. Yet, a deeper understanding of the role of SiO2 in enabling the enhanced ferroelectricity in fe-HfO2 still lacks. Here, we investigate the electronic structures of ten fe-HfO2: oxide dielectric interfaces. We find that while in most cases, as expected, interface formation introduces depolarizing fields in fe-HfO2, SiO2 and GeO2 stand out as two abnormal dielectrics in the sense that they surprisingly hyperpolarize fe-HfO2, in consistence with the experimental findings. We provide explanations from a chemical bonding perspective. This work suggests that the interplay between fe-HfO2 and non-ferroelectric dielectric is nontrivial and cannot be neglected toward an improved understanding of HfO2 ferroelectricity.
Experimental and theoretical studies of spectral properties of chalcogenide Ge-S and As-Ge-S glasses and fibers are performed. A broad infrared (IR) luminescence band which covers the 1.2-2.3~$mu$m range with a lifetime about 6~$mu$s is discovered. Similar luminescence is also present in optical fibers drawn from these glasses. Arsenic addition to Ge-S glass significantly enhances both its resistance to crystallization and the intensity of the luminescence. Computer modeling of Bi-related centers shows that interstitial Bi$^+$ ions adjacent to negatively charged S vacancies are most likely responsible for the IR luminescence.
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