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Trion Induced photoluminescence of a doped MoS2 monolayer
Journal of Chemical Physics. 2020. Vol. 153. No. 4. Article 044132.
We demonstrate that the temperature and doping dependencies of the photoluminescence (PL) spectra of a doped MoS2 monolayer have several peculiar characteristics defined by the trion radiative decay. While only zero-momentum exciton states are coupled to light, radiative recombination of non-zero momentum trions is also allowed. This leads to an asymmetric broadening of the trion spectral peak and redshift of the emitted light with increasing temperature. The lowest energy trion state is dark, which is manifested by the sharply non-monotonic temperature dependence of the PL intensity. Our calculations combine the Dirac model for the single-particle states, with parameters obtained from the first-principles calculations, and the direct solution of the three-particle problem within the Tamm–Dancoff approxi- mation. The numerical results are well captured by a simple model that yields analytical expressions for the temperature dependencies of the PL spectra.
Тукачев Н. В., Bataev V., Abramenkov A. et al., Computational and Theoretical Chemistry 2016 No. 1080 P. 23–32
Electronic state calculations, such as equilibrium geometry parameters, harmonic vibrational frequencies and potential barriers to conformational transitions (as well as conformer energy differences in excited states), using ab initio methods, such as MP2, CCSD(T), CASSCF, CASPT2 and MRCI, were carried out on the formamide molecule in the ground (S0) and the lowest excited singlet (S1) ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2016 Vol. 177 P. 291–300
For conformers of the N-methylformamide (HCONHCH3) molecule, calculations of equilibrium geometry parameters, harmonic vibration frequencies, energy differences and potential barriers to conformational transitions were performed in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states. In the S0 state, the molecule exists in trans and cis stable conformations (having Cs symmetry). ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. А., Godunov I. А., Journal of Quantitative Spectroscopy and Radiative Transfer 2017 Vol. 192 P. 30–41
For acetamide molecule (CH3CONH2) in the ground (S0) and lowest excited singlet (S1) and triplet (T1) electronic states calculations of equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions (also conformer energy differences in excited states) using following ab initio methods: MP2, CCSD(T), CASSCF, CASPT2 and MRCI were performed. One-, two- and three-dimensional ...
Added: October 14, 2026
Тукачев Н. В., Bataev V. A., Godunov I. A., Computational and Theoretical Chemistry 2017 Vol. 1113 P. 82–93
Equilibrium geometry parameters, harmonic vibrational frequencies and barriers to conformational transitions and conformer energy differences for N-methylacetamide (CH3CONHCH3) molecule in S0, S1 and T1 electronic states were calculated in MP2 (S0) and CASPT2 (S1, T1) levels of theory. It is known that there are two planar (or effectively planar) conformers of N-methylacetamide in the ground ...
Added: October 14, 2026
Тукачев Н. В., Maslennikov D., Sosorev A. et al., The Journal of Physical Chemistry Letters 2019 Vol. 10 No. 12 P. 3232–3239
Conformational space of polyphenylenevinylene oligomers is systematically investigated computationally at energies relevant for room temperature dynamics in a solvent and in a solid state. Our calculations show that optimal oligomer structures are essentially planar. However, lack of a deep minimum at the planar geometry allows for large molecular deformations even at very low temperatures. At ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Kuznetsov I. et al., Synthetic Metals 2020 Vol. 259 Article 116231
Four new conjugated polymers based on benzodithiophene, thiophene and 2,1,3-benzothiadiazole or 5,6-difluoro-2,1,3-benzothiadiazole were synthesized and investigated as absorber materials for organic photovoltaics. The effect of (bi)thiophene π-spacers and fluorine substitution on the physicochemical and optoelectronic properties of the polymers was revealed and correlations were drawn with their electrical characteristics in organic solar cells. In particular, ...
Added: October 14, 2026
Тукачев Н. В., Nuraliev M., Parashchuk O. et al., Journal of Chemical Physics 2020 Vol. 153 No. 17 Article 174303
Electron–phonon interaction strongly affects and often limits charge transport in organic semiconductors (OSs). However, approaches to its experimental probing are still in their infancy. In this study, we probe the local electron–phonon interaction (quantified by the charge-transfer reorganization energy) in small-molecule OSs by means of Raman spectroscopy. Applying density functional theory calculations to four series ...
Added: October 14, 2026
Тукачев Н. В., Akkuratov A., Nikitenko S. et al., Solar Energy 2020 Vol. 198 P. 605–611
One of the major challenges in the field of organic photovoltaics is associated with high-throughput manufacturing of efficient and stable organic solar cells. Practical realization of technologies for production of large-area organic solar cells requires the development of novel materials with a defined combination of properties ensuring sufficient reliability and scalability of the process in ...
Added: October 14, 2026
Тукачев Н. В., Klimovich I., Prudnov F. et al., Dyes and Pigments 2021 Vol. 185 Article 108899
A series of ten conjugated polymers incorporating in their molecular frameworks extended DADAD building blocks with thiophene donor (D) and either benzotriazole, benzoxadiazole, benzothiadiazole, difluorobenzothiadiazole or quinoxaline acceptor (A) units were synthesized and characterized. The optoelectronic properties of new polymers were computed and experimentally investigated revealing a good relationship, which can guide further rational design ...
Added: October 14, 2026
Тукачев Н. В., Sosorev A., Parashchuk O. et al., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 29 P. 15485–15491
Dynamic disorder manifested in fluctuations of charge transfer integrals considerably hinders charge transport in high-mobility organic semiconductors. Accordingly, strategies for suppression of the dynamic disorder are highly desirable. In this study, we suggest a novel promising strategy for suppression of dynamic disorder—tuning the molecular electrostatic potential. Specifically, we show that the intensities of the low-frequency ...
Added: October 14, 2026
Тукачев Н. В., González-Jiménez M., Ramakrishnan G. et al., Physical Chemistry Chemical Physics 2021 Vol. 23 No. 23 P. 13250–13260
Low-frequency vibrations play an essential role in biomolecular processes involving DNA such as gene expression, charge transfer, drug intercalation, and DNA–protein recognition. However, understanding the vibrational basis of these mechanisms relies on theoretical models due to the lack of experimental evidence. Here we present the low-frequency vibrational spectra of G-quadruplexes (structures formed by four strands ...
Added: October 14, 2026
Тукачев Н. В., González-Jiménez M., Barnard T. et al., Nature Communications 2023 Vol. 14 Article 215
A common feature of glasses is the “boson peak”, observed as an excess in the heat capacity over the crystal or as an additional peak in the terahertz vibrational spectrum. The microscopic origins of this peak are not well understood; the emergence of locally ordered structures has been put forward as a possible candidate. Here, ...
Added: October 14, 2026
Тукачев Н. В., Mali G., Tassieri M. et al., Journal of the American Chemical Society, USA 2023 Vol. 145 No. 48 P. 26061–26067
On supercooling a liquid, the viscosity rises rapidly until at the glass transition it vitrifies into an amorphous solid accompanied by a steep drop in the heat capacity. Therefore, a pure homogeneous liquid is not expected to display more than one glass transition. Here we show that a family of single-component homogeneous molecular liquids, titanium ...
Added: October 14, 2026
Kushchuk L. I., Veretimus D. K., Lega P. V. et al., Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques 2025 Vol. 18 No. 4 P. 859–863
The densities of electronic states in quasi-two-dimensional vanadium nitrides have been studied using density functional theory and the method of the crystal orbital Hamilton population. The contribution of various orbital pairs and their influence on the stability of the magnetic subsystem of these compounds have been analyzed using the crystal orbital Hamilton population (COHP) algorithm. ...
Added: March 16, 2026
Kushchuk L. I., Alexey Ivanovich Kartsev, Nanoscale 2025 Vol. 17 No. 16 P. 10292–10302
We have systematically examined various parameters of t- (tetragonal) and h- (hexagonal) lattices of transition metal nitride (TMN) monolayers through first-principles calculations, emphasising their structural and magnetic properties. Our study reveals that all TMN monolayers exhibit a preference for a magnetic ground state. Employing the Heisenberg model, we extract exchange interaction and magnetic anisotropy parameters. ...
Added: March 16, 2026
Лебедев И. С., Кудрявцев А. В., Kartsev A. et al., Журнал радиоэлектроники 2025 № 11 Статья 30
n this paper, the effect of doping on the electronic and magnetic properties of a monolayer compound Cr(ClxF1-x)3 is studied based on a first-principles calculation. The densities of electronic states, the values of the band gap, the constants of the crystal lattice and the difference in total energies for ferromagnetic and antiferromagnetic configurations at different mutual ...
Added: March 16, 2026
Mitra D., Campos de Oliveira C., Alexey Kartsev et al., Nanoscale 2026 No. 10 P. 5482–5495
Atomically-thin materials continue to captivate researchers due to their extraordinary physical properties that often surpass those of their bulk forms. Among them, two-dimensional (2D) silicates hold particular promise, yet their nonlinear optical characteristics remain largely underexplored. This study provides an in-depth analysis of the size-dependent nonlinear optical response and optical limiting characteristics of 2D rhodonite ...
Added: March 16, 2026
Кузьминых И. О., Kuzin A., Флоря И. Н. et al., Нано- и микросистемная техника 2025 Т. 27 № 4 С. 184–194
В работе рассмотрены основные варианты детектирования водорода, а также приведены требования, которые предъявляются к сенсорам водорода. Проанализированы преимущества и недостатки существующих решений по детектированию водорода и проведен сравнительный анализ основных метрик коммерчески доступных сенсоров водорода. Было установлено, что оптические сенсоры преодолевают основную проблему существующих сенсоров – использование электрического тока в чувствительной зоне сенсоров. Данная обзорная ...
Added: April 30, 2025
Flakina A., Nazarov D., Faraonov M. et al., International Journal of Molecular Sciences 2024 Т. 25 № 25 С. 8068
The oxidation of tetraselenatetracene (TSeT) by tetracyanoquinodimethane in the presence of dysprosium(III) tris(hexafluoroacetylacetonate), DyIII(hfac)3, produces black crystals of {TSeT1.5}●+[DyIII(hfac)4]− (1) salt, which combines conducting and magnetic sublattices. It contains one-dimensional stacks composed of partially oxidized TSeT molecules (formal averaged charge is +2/3). Dimers and monomers can be outlined within these stacks with charge and spin ...
Added: April 30, 2025
Андрюшкин В. В., Dragunova A., Komarov S. et al., Научно-технический вестник информационных технологий, механики и оптики 2022 Т. 22 № 5 С. 921–928
The results of the study of the optical properties of low-density InGaPAs quantum dots, as well as the effect of low temperatures and thermal annealing parameters on their optical and structural properties were presented. InGaPAs quantum dots were formed by substituting phosphorus with arsenic in InGaP layer directly during epitaxial growth. The optical properties of ...
Added: June 3, 2024
Song Y., Chen M., Xie X. et al., Nano Energy 2024 Vol. 127 Article 109763
The stability of the dumbbell structure has been confirmed by previous theory and experiment. Based on first-principles calculations, we proposed hexagonal dumbbell graphene (HDB C10) and rectangular dumbbell graphene (RDB C10) monolayers containing periodically raised C (CR) atoms. They turn out to have high mobility semiconductor properties. By adsorbing H atoms on these CR atoms, ...
Added: May 24, 2024
Semina M. A., Javid V Mamedov, Mikhail M Glazov, Oxford Open Materials Science 2023 Vol. 3 No. 1 Article itad004
We study theoretically fundamental Coulomb-correlated complexes: neutral and charged excitons, also known as trions, in transition metal dichalcogenides monolayers. We focus on the situation where one of the electrons occupies an excited, high-lying, conduction band characterized by a negative effective mass. We develop the theory of such high-lying excitons and trions with negative effective mass ...
Added: June 26, 2023
Lin K., Ziegler J., Semina M. et al., Nature Communications 2022 Vol. 13 Article 6980
Optoelectronic functionalities of monolayer transition-metal dichalcogenide (TMDC) semiconductors are characterized by the emergence of externally tunable, correlated many-body complexes arising from strong Coulomb interactions. However, the vast majority of such states susceptible to manip- ulation has been limited to the region in energy around the fundamental bandgap. We report the observation of tightly bound, valley-polarized, ...
Added: June 26, 2023
A. G. Semenov, A. D. Zaikin, Physics-Uspekhi 2022 Vol. 65 No. 9 P. 883–919
We review some recent developments in the field of quasi-one-dimensional superconductivity. We demonstrate that low temperature properties of superconducting nanowires are essentially determined by quantum fluctuations. Smooth (Gaussian) fluctuations of the superconducting phase (also associated with plasma modes propagating along a wire) may significantly affect the electron density of states in such nanowires and induce ...
Added: January 29, 2023