Preparation, structures, and band gaps of RbInS2 and RbInSe2

Reactive flux syntheses, crystal structures and band gaps of AInS2 (A=Rb, Cs)

“…Indeed, the optical reflectance measurements indicate a band gap of 3.3 eV for RbInS 2 (Fig. 4), which is higher than the calculated value of 2.8 eV [11], and 3.4 eV for CsInS 2 (Fig. 4), suggesting both compounds are semiconductors.…”

“…4), suggesting both compounds are semiconductors. Based on its pale yellow color, our RbInS 2 sample is expected to have a larger band gap than the pale brown one in color prepared by the polychalcogenide flux method [11]. A discrepancy of band gap between these RbInS 2 materials may result from different preparation conditions.…”

“…RbInS 2 , CsInS 2 are practically isostructural with potassium phyllo-dithioindate (III) KInS 2 [8], KInS 2 -I [2], KInSe 2 [9], TlGaSe 2 [10], and recently reported RbInS 2 and RbInSe 2 by Huang et al [11].…”

“…Although the X-ray powder data have been reported in literature [7], showing that RbInS 2 , CsInS 2 are isostructural with KInS 2 [8], KInS 2 -I [2], KInSe 2 [9] and TlGaSe 2 [10]. Recently, Huang et al [11] reported the preparation, structures and calculated band gaps of RbInS 2 and RbInSe 2 . To our knowledge, due to the lack of high-quality single crystals, the structure of CsInS 2 has not been reported, the physical properties of RbInS 2 , CsInS 2 have not been measured by other groups yet.…”

Structural, elastic, electronic and optical properties of KAl Q 2 ( Q = Se, Te): A DFT study

“…Theoretical investigation of the electronic properties of the KGaQ 2 crystals has been also performed by Feng et al [1]. In contrast, there is very limited information on the physical properties of KAlQ 2 .The X-ray powder data have been reported in literature [8], showing that KAlSe 2 and KAlTe 2 are isostructural with KGaSe 2 , RbInQ 2 (Q ¼ S, Se), TlGaSe 2 , KInS 2 , KInSe 2 , and AInS 2 (A ¼ Rb, Cs) layered structures [1,10,11] . Therefore, the main objective of the present work is to explore in more detail the structural, elastic, electronic and optical properties of KAlTe 2 and KAlSe 2 crystals using first principles calculations in the framework of the density functional theory.…”