“…X-ray and electron diffraction data on bulk Si 2 Te 3 suggest that a quarter of the dimers are vertical, while the other three quarters of the dimers are oriented horizontally with a random choice of 0°, 30°, or 60° angle. 12,13 Recent progress in developing techniques of isolating single-layer structures, e.g., laser thinning of Experimentally, it has been observed that the Si 2 Te 3 nanostructures exhibit a reversible change of color from red to black upon heating to 210 °C, 11 suggesting a reduction of the band gap.…”
mentioning
confidence: 99%
“…12,13 Both methods conclude that the Si 2 Te 3 has a layered structure, where each 12 We have performed calculations using DFT with the local-density approximation for the exchangecorrelation potential, PAW potentials, 15 and plane-wave basis as implemented in the VASP code. 16,17 Supercells including 20, 40 and 80 atoms with different Si dimer orientation, as observed in x-ray and electron diffraction experiments 12,13 , were used in the calculations. A 10×10×10 k-point grid was employed for the Brillouin zone integrations for structural optimization and, subsequently, the band structure was calculated for high-symmetry directions.…”
Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si 2 Te 3 was recently reported, showing that the material has diverse properties for potential applications in Si-based devices ranging from fully integrated thermoelectrics to optoelectronics to chemical sensors. This material has a unique layered structure: it has a hexagonal closed-packed Te sublattice, with Si dimers occupying octahedral intercalation sites.Here we report a theoretical study of this material in both bulk and monolayer form, unveiling a fascinating array of diverse properties arising from reorientations of the silicon dimers between planes of Te atoms. The lattice constant varies up to 5% and the band gap varies up to 40% depending on dimer orientations. The monolayer band gap is 0.4 eV larger than the bulk-phase value for the lowest-energy configuration of Si dimers. These properties are, in principle, controllable by temperature and strain, making Si 2 T 3 a promising candidate material for nanoscale mechanical, optical, and memristive devices.
“…X-ray and electron diffraction data on bulk Si 2 Te 3 suggest that a quarter of the dimers are vertical, while the other three quarters of the dimers are oriented horizontally with a random choice of 0°, 30°, or 60° angle. 12,13 Recent progress in developing techniques of isolating single-layer structures, e.g., laser thinning of Experimentally, it has been observed that the Si 2 Te 3 nanostructures exhibit a reversible change of color from red to black upon heating to 210 °C, 11 suggesting a reduction of the band gap.…”
mentioning
confidence: 99%
“…12,13 Both methods conclude that the Si 2 Te 3 has a layered structure, where each 12 We have performed calculations using DFT with the local-density approximation for the exchangecorrelation potential, PAW potentials, 15 and plane-wave basis as implemented in the VASP code. 16,17 Supercells including 20, 40 and 80 atoms with different Si dimer orientation, as observed in x-ray and electron diffraction experiments 12,13 , were used in the calculations. A 10×10×10 k-point grid was employed for the Brillouin zone integrations for structural optimization and, subsequently, the band structure was calculated for high-symmetry directions.…”
Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si 2 Te 3 was recently reported, showing that the material has diverse properties for potential applications in Si-based devices ranging from fully integrated thermoelectrics to optoelectronics to chemical sensors. This material has a unique layered structure: it has a hexagonal closed-packed Te sublattice, with Si dimers occupying octahedral intercalation sites.Here we report a theoretical study of this material in both bulk and monolayer form, unveiling a fascinating array of diverse properties arising from reorientations of the silicon dimers between planes of Te atoms. The lattice constant varies up to 5% and the band gap varies up to 40% depending on dimer orientations. The monolayer band gap is 0.4 eV larger than the bulk-phase value for the lowest-energy configuration of Si dimers. These properties are, in principle, controllable by temperature and strain, making Si 2 T 3 a promising candidate material for nanoscale mechanical, optical, and memristive devices.
“…Поэтому в качестве подложки часто используется кремний (Si). Во многих случаях пленка CdTe на Si растет поликри-сталлической [3][4][5], кроме того, при химическом осажде-нии CdTe некоторые прекурсоры вступают в реакцию с подложкой кремния с образованием фазы Si 2 Te 3 [7], что существенно ухудшает качество CdTe. Карбид кремния (SiC) является гораздо более химически стойким, чем Si, и практически не вступает в реакцию с элемента-ми шестой группы.…”
Впервые выращен эпитаксиальный теллурид кадмия толщиной 1−3 µm на кремнии с буферным слоем карбида кремния методом открытого термического испарения и конденсации в вакууме. Оптимальная температура подложки составила 500• C при температуре испарителя 580• C, время роста 4 s. Для более качественного роста теллурида кадмия на поверхности кремния предварительно был синтезирован методом топохимического замещения атомов высококачественный буферный слой карбида кремния толщиной ∼ 100 nm. Эллипсометрический, рамановский, рентгеновский и электронографический анализ показали высокое структурное совершенство слоя CdTe и отсутствие поликристаллической фазы.Работа выполнена при финансовой поддержке Российского научного фонда (грант № 14-12-01102).Исследования проводились при использовании оборудования Уникальной научной установки (УНО) " Физика, химия и механика кристаллов и тонких пленок" ФГУН ИПМаш РАН.
“…Based on EXAFS results [8], showing that the bulk glass is chemically ordered, we use a crystalline model, shown in Figure 2 ,taken from Si 2 Te 3 [9]. We used both periodic supercells and a finite cluster to study this system.…”
We present a set of density functional theory (DFT) calculations on the electronic structure of Ag and Sn in Ge 2 Se 3 in a periodic model. We show that electron self-trapping is a persistent feature in the presence of many defects. Ag and Sn autoionize upon entering Ge 2 Se 3 becoming Ag + and Sn
2+, respectively, and the freed electrons self trap at the lowest energy site. Both Ag and Sn can substitute for Ge, and we present formation energies as a function of Fermi level that show that Sn can substantially alter the incorporation of Ag into the Ge 2 Se 3 network.
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