electronic states
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2022 ◽  
Vol 138 ◽  
pp. 106307
Author(s):  
Antonella Parisini ◽  
Alessio Bosio ◽  
Hans Jurgen von Bardeleben ◽  
Juan Jimenez ◽  
Shabnam Dadgostar ◽  
...  

2022 ◽  
Vol 1049 ◽  
pp. 180-185
Author(s):  
Viktor Mavrinskii ◽  
Evgeniy A. Belenkov

Calculations of the structural and energy parameters, band structure and density of electronic states of new structural varieties of graphyne have been performed by the density functional theory method. The initial structure of the nine polymorphs was theoretically constructed on the basis of the 5-7a graphene layer. As a result of the calculations, the structure of only five graphyne layers was found to be stable: α-L5-7a, β1-L5-7a, β2-L5-7a, β3-L5-7a and β4-L5-7a. The structure of layers γ1-L5-7a, γ2-L5-7a, and γ3-L5-7a is transformed into the structure of graphene layers by geometric optimization, and the graphyne layer γ4-L5-7a is transformed sp+sp2 layer L3-6-13. The sublimation energy of the stable graphyne polymorphs varies from 6.66 to 6.78 eV/atom. The density of electronic states at the Fermi energy level for all α-L5-7a and β-L5-7a layers of graphyne is different from zero, so the new graphyne polymorphs should have metallic properties.


2022 ◽  
Vol 12 (1) ◽  
Author(s):  
Masayuki Morimoto ◽  
Shoya Kawano ◽  
Shotaro Miyamoto ◽  
Koji Miyazaki ◽  
Shuzi Hayase ◽  
...  

AbstractTo develop high-performance thermoelectric devices that can be created using printing technology, the interface of a composite material composed of MASnI3 and Bi2Te3, which individually show excellent thermoelectric performance, was studied based on first-principles calculations. The structural stability, electronic state, and interfacial thermal conductance of the interface between Bi2Te3 and MASnI3 were evaluated. Among the interface structure models, we found stable interface structures and revealed their specific electronic states. Around the Fermi energy, the interface structures with TeII and Bi terminations exhibited interface levels attributed to the overlapping electron densities for Bi2Te3 and MASnI3 at the interface. Calculation of the interfacial thermal conductance using the diffuse mismatch model suggested that construction of the interface between Bi2Te3 and MASnI3 could reduce the thermal conductivity. The obtained value was similar to the experimental value for the inorganic/organic interface.


2022 ◽  
Author(s):  
Ulysse Dubuet ◽  
Pierre Mariotto ◽  
Christophe O. Laux ◽  
Marie-Yvonne Perrin

2022 ◽  
Vol 130 (1) ◽  
pp. 121
Author(s):  
В.И. Царюк ◽  
К.П. Журавлев

The luminescence excitation energy transfer in europium and terbium indole-3-carboxylates, indole-3-acetates and indole-3-propionates as well as ternary indolecarboxylates containing 1,10-phenanthroline and 2,2'-bipyridine molecules have been studied. The luminescence excitation spectra, the lifetimes of the 5D0 (Eu3+) and 5D4 (Tb3+) states, and the luminescence intensity are analyzed. The decisive role of ligand-metal charge transfer (LMCT) states in the quenching of the luminescence of europium aromatic carboxylates containing a π-excessive pyrrole or indole fragment is demonstrated. Most europium compounds are characterized by quenching due to the depopulation of the 5D0 state of the Eu3+ ion through the low-energy LMCT state. But in some ternary compounds, the LMCT state being of higher energy participates in the nonradiative depopulation of the excited electronic states of the ligand.


2022 ◽  
Vol 64 (3) ◽  
pp. 303
Author(s):  
В.Л. Карбовский ◽  
А.А. Романский ◽  
Л.И. Карбовская ◽  
В.В. Стонис

The total and partial densities of electronic states of gold monolayer structures of different symmetry are calculated by the quantum mechanical calculations methods in the DFT approximation. It is shown that the first coordination sphere is determinant in the formation of the fine structure and the extent of the valence bands of the monolayer gold structures under study. The peaks splitting of the TDOS curve, which leads to its finer structure, is influenced not only by the lengths of interatomic bonds but also by the mutual arrangement of atoms. The influence of long-range interactions on the electronic structure of gold monolayers has been established. For example, for the (110) plane, a change in the atomic ordering in the third coordination sphere as a result of the introduction of a vacancy leads to noticeable changes in the TDOS curve, which indicates either a significant role of the atoms of the third coordination sphere or a significant redistribution of the interaction of d-orbitals of different symmetries of close neighbours. A correlation between the packing density, as well as the number of neighbours in the first coordination sphere, and the width of the energy band of gold monolayers has been established.


2022 ◽  
Vol 2 ◽  

Although the screening of an external electric field, strongly influences the electronic states of two-dimensional material stack, it is not well understood. Magnetotransport measurements of twisted double bilayer graphene uncovered the screening of atomic layers.


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