Characterization of vibrational and mechanical properties of quaternary compounds Cu2ZnSnS4 and Cu2ZnSnSe4 in kesterite and stannite structures
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Dosyalar
Tarih
2011
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Amer Physical Soc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this paper, structural, elastic, and dynamical properties of Cu2ZnSnS4 and Cu2ZnSnSe4 are calculated for kesterite and stannite structures using the density functional and density functional perturbation theories. The stability of these two materials, either in a kesterite or stannite crystal structure, is verified by using both elastic constants and phonon dispersions results. No significant difference is observed between the calculated energetic, mechanical, and dynamical properties of the kesterite and stannite phases of either compound. Using extensively rich sampled first Brillouin-zone phonon data, relaxation time-dependent lattice thermal conductivities are predicted through the solution of the phonon Boltzmann transport equation. For both compounds, the relaxation time-dependent lattice thermal conductivity of the stannite structure along the x or y directions is found to be similar to 25% larger than its value in the z direction; in contrast, the predicted difference in the kesterite structure is only similar to 5%.
Açıklama
Anahtar Kelimeler
Thin-Films, Optical-Properties, Crystal-Structure, Solar-Cells, Growth, Pseudopotentials, Sulfurization, Precursor
Kaynak
Physical Review B
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
84
Sayı
20
