Impact of fluorine and chlorine doping on the structural, electronic, and optical properties of SnO2: first-principles study

被引:1
作者
Larbi, F. [1 ,2 ]
Bourahla, S. [3 ,4 ]
Moustefai, S. Kouadri [5 ]
Elagra, F. [3 ]
机构
[1] Higher Training Teachers Sch Oran ENSO Ammour Ahme, Dept Exact Sci, Oran, Algeria
[2] Lab Phys Couches Minces & Mat Elect LPCMME Oran, Oran, Algeria
[3] Hassiba Benbouali Univ Chlef, Fac Exact Sci & Informat, Dept Phys, POB 78, Chlef 02000, Algeria
[4] Univ Blida 1, Theoret Phys & Radiat Matter Interact Lab LPTHIRM, Blida 09000, Algeria
[5] Univ Hassiba Benbouali Chlef, Lab Ingenierie Secur Incendie Construct & Protect, BP 151, Route Senjas, Chlef 02000, Algeria
关键词
SnO2; doping; fluorine; chlorine; structural properties; electronic properties; optical properties; density functional theory; ELECTRICAL-PROPERTIES; STANNIC OXIDE; THIN-FILMS; STABILITY; MASSES; RUTILE;
D O I
10.1139/cjp-2022-0295
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
In this work, we carried out in-depth study of the structural, electronic, and optical properties of intrinsic, fluorine (F)-and chlorine (Cl)-doped SnO2, using a pseudo-potential plane-wave scheme in the framework of the density functional theory. We found that the substitution of oxygen by F or Cl elements slightly modified the crystalline parameters without altering the stability of SnO2 compounds. The doping of tin oxide by these two halogens is confirmed by the displacement of the Fermi level position to the conduction band. Consequently, the doped materials are strongly degenerated as illustrated by the Moss-Burstein shift: 2.310 and 2.332 eV for F:SnO2 and Cl:SnO2, respectively. On the other hand, the density of states and Mulliken population analysis show that the covalent character of Sn-O bond is maintained after doping, while Sn-X (X = F or Cl) bond reveals an ionic nature. In terms of optical properties after doping, intrinsic SnO2 exhibits low absorption, while the doped ones are transparent in the visible range, making them more efficient in photovoltaic applications. Moreover, in the ultraviolet (UV) scale, pure and doped tin oxide compounds show better absorption, which may be beneficial for use in devices of protection against UV light and UV absorbers or sensors. Finally, the plasma frequencies of 28.22, 29.16, and 27.67 eV for pure, F-, and Cl-doped SnO2, respectively, were obtained.
引用
收藏
页码:496 / 503
页数:8
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