Abstract
Cu-based quaternary chalcogenide semiconductors (Cu2-II-IV-VI4) are a large group of materials that hold great promises for a variety of applications, especially as thin-film solar cell absorbers. However, despite intensive research activities, a systematic understanding of the evolution of the electronic and structural properties with chemical compositions of these materials is still lacking. In this paper, we present first-principles calculations of the structural and electronic properties of eight such semiconductors (Cu2-II-IV-VI4, with II = Zn and Cd; IV = Ge and Sn; VI = S and Se). The variation of the structural parameters with chemical compositions, investigated using the HSE06 hybrid functional, follows a few interesting trends. The quasiparticle bandgap, calculated using the state-of-the-art GW approximation, also varies systematically with chemical compositions. Effects of cation disordering on the band gaps are also investigated. This systematic understanding of the structural parameters and quasiparticle band gaps would be useful for future structural characterization and material design.
Highlights
x)4 solid solutions were synthesized by the one-temperature method from the elementary components
The X-ray diffraction method showed that the obtained polycrystalline samples are single-phased
x)4 solid solutions were determined from diffraction spectra by the full-profile analysis using the Rietveld method
Summary
Поскольку кристаллы соединений Cu2CdSnSe4 и Cu2CdSnS4 обладают интересными физическими свойствами, а также перспективны в практическом плане, значительный интерес представляют твердые растворы на их основе, поскольку, варьируя состав, можно получать новые материалы с непрерывно изменяющимися физическими свойствами и выбрать из них те, которые по своим физическим характеристикам наиболее пригодны для практического использования. Целью данной работы был синтез четверных соединений Cu2CdSnSe4, Cu2CdSnS4, а также твердых растворов Cu2CdSn(SxSe1–x)4 и определение их кристаллографических характеристик в зависимости от состава. Синтез четверных соединений Cu2CdSnS4, Cu2CdSnSe4 и твердых растворов Cu2CdSn(SxSe1–x)4 проводили в вертикальной однозонной печи, а исходными веществами служили элементарные компоненты: медь, кадмий, олово чистоты 99,999 %, сера и селен марки ОСЧ. Для гомогенизации полученных слитков соединений и твердых растворов проводили их изотермический отжиг в вакууме при Т = 750 °С в течение 300 ч.
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