First Principles Calculations of Electronic Structure and Optical Properties of Cu-Doped SnS2

التفاصيل البيبلوغرافية
العنوان:	First Principles Calculations of Electronic Structure and Optical Properties of Cu-Doped SnS2
المؤلفون:	Qin, Kun Nan, Zhao, Ling Zhi, Liu, Yong Mei, Li, Fang Fang, Cui, Chao Yang
المصدر:	Applied Mechanics and Materials; August 2013, Vol. 373 Issue: 1 p1965-1969, 5p
مستخلص:	The electronic structure and optical properties of Cu-doped SnS2 with Sn-substituted content of 0, 12.5 and 37.5 at.% were successfully calculated by the first principles plane-wave pseudopotentials based on the density functional theory. It is found that the intermediate belts appear near the Fermi level and the energy band gap becomes narrower after the doping of the Cu atoms. The absorption peaks show a remarkable redshift and the absorption region broadens relatively after introducing acceptor impurity level. When Sn atoms of 37.5 at% were substituted by Cu, the optical absorption coefficient is significantly improved in the frequency range below 5.58 eV and over 8.13 eV.
قاعدة البيانات:	Supplemental Index

الوصف
تدمد:	16609336 16627482
DOI:	10.4028/www.scientific.net/AMM.373-375.1965