Syntheses of Bi2X3 (X = S, Se, Te) from elements under hydrothermal conditions

بررسی ویژگی‌های ساختاری و الکترونی ترکیب‌های AgGaX2(X=Se,S,Te) و CuSbX2(X=Se,S,Te) با استفاده از نظریۀ تابعی چگالی

در این مطالعه ویژگی­ های ساختاری از جمله ثابت­ های شبکه، مدول حجمی و الکترونی ترکیب ­های (X=S,Se,Te) AgGaX2 وCuSbX2 (X=S,Se,Te) در حالت انبوه در چارچوب نظریۀ تابعی چگالی و روش موج­ های  تخت بهبود یافتۀ خطی با پتانسیل کامل (FP-LAPW) با استفاده از نرم ­افزار Wien2k محاسبه شده است. هم­چنین برای بررسی ویژگی­های الکترونی این ترکیب­ ها، چگالی حالت­ های کل، ساختار نواری، چگال...

Density functional theory study of ZnX (X=O, S, Se, Te) under uniaxial strain

We present a first principles density functional theory based study of the impact of uniaxial strain on the structural and electronic properties of bulk ZnX X=O, S, Se, Te in the wurtzite and zinc blende phases. The strain axis was chosen to be along the 0001 and 111 directions, respectively, for the wurtzite and zinc blende systems. For large uniaxial compressive strains, all systems undergo a...

Temperature dependent band gap in PbX (X=S, Se, Te)

Copper-Catalyzed Synthesis of Unsymmetrical Diorganyl Chalcogenides (Te/Se/S) from Boronic Acids under Solvent-Free Conditions.

The efficient and mild copper-catalyzed synthesis of unsymmetrical diorganyl chalcogenides under ligand- and solvent-free conditions is described. The cross-coupling reaction was performed using aryl boric acids and 0.5 equiv. of diorganyl dichalcogenides (Te/Se/S) in the presence of 3 mol % of CuI and 3 equiv. of DMSO, under microwave irradiation. This new protocol allowed the preparation of s...

Mercury bismuth chalcohalides, Hg3Q2Bi2Cl8 (Q = S, Se, Te): syntheses, crystal structures, band structures, and optical properties.

Three quaternary mercury bismuth chalcohalides, Hg3Q2Bi2Cl8 (Q = S, Se, Te), are reported along with their syntheses, crystal structures, electronic band structures, and optical properties. The compounds are structurally similar with a layer comprised of a hole perforated sheet network of [Hg3Q2](2+) (Q = S and Te) that forms by fused cyclohexane, chairlike Hg6Q6 rings. The cationic charge in t...