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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: PDOS,Electronic band structures,TDOS,GGA and Mg(BiO2)2
- چکیده:
- چکیده انگلیسی: The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconductor. The density of states and partial density of states were simulated for evaluating the nature of 5s, 4d for Mg, 6s, 4f, 5d, 6p for Bi and 2s, 2p for O atom for Mg(BiO2)2 to explain the transition of the electron due to hybridization. From the PDOS, it was illustrated that the d orbital of Bi atom responses for conducting the electronic holes.
- انتشار مقاله: 22-09-1398
- نویسندگان: Kamal Bikash Chakma,Ajoy Kumer,Unesco Chakma,Debashis Howlader,Md. Tawhidul Islam
- مشاهده
- جایگاه : پژوهشی
- مجله: Advanced Journal of Chemistry-Section A
- نوع مقاله: Journal Article
- کلمات کلیدی: Electronic structure,Band gap,Density of states,Optical properties
- چکیده:
- چکیده انگلیسی: Electronic band structures, the total density of state, partial density of state and optical properties were investigated using first principle method for Ag2BiO3 via Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0). The band gap was found to be 0.490 eV which is supported for good semiconductor. The density of state and partial density of state were simulated for evaluating the nature of 5s, 4d for Ag, 6s, 4f, 5d, 6p for Bi and 2s, 2p for oxygen atom for Ag2BiO3 orbital travelling from the maximum valance band to minimum conduction band to explain the transition of electron due to hybridization. The optical properties including, absorption, reflection, refractive index, conductivity, dielectric function and loss function were calculated which can account for the superior absorption of the visible light. The key point of this research study was to determine the activity on electronics structure and optical properties for Fe doped by 12%. Regarding the band gap and optical properties, Ag2Bi0.88Fe0.12O3 can give more conductivity compared with that than of the Ag2BiO3,showing as a superconductor.
- انتشار مقاله: 08-10-1398
- نویسندگان: Unesco Chakma,Ajoy Kumer,Kamal Bikash Chakma,Md. Tawhidul Islam,Debashis Howlader
- مشاهده