Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/91749
標題: Ab-initio Study on TMxCd1-xS (TM: Ti2+, Cr2+, Mn2+, Fe2+, Co2+, and Ni2+, x= 0.03, 0.25) Femtosecond Laser and its Electro-Optical Characteristics
利用第一原理計算探討TMxCd1-xS (TM: Ti2+, Cr2+, Mn2+, Fe2+, Co2+, and Ni2+, x=0.03, 0.25)飛秒雷射與電光特性
作者: Cheng-Hung Lin
林政鴻
關鍵字: first-principles
CdS
defect level
第一原理計算
硫化鎘
缺陷能階
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摘要: In this thesis, the band structure and partial density of state (PDOS) of CdS, and TMxCd1-xS (TM = Ti2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, x = 0.03, 0.25) were analysed by first-principles calculations based on density functional theory. The band gap of 8-atoms CdS compound is 1.20 eV, and Cr2+0.25Cd0.75S compound has the smallest band gap of 0.71 eV. In addition, the band gap of 64-atoms CdS compound is 0.50 eV, and Cr2+0.03Cd0.97S compound also has the smallest band gap of 0.22 eV among all the TM doped into CdS compound. The analytic results from HOMO and LUMO reported Cr2+0.03Cd0.97S produced three defect levels which are dominated by Cr-3d and S-3p between valence-band and conduction-band of CdS. Therefore, the results told us Cr2+0.03Cd0.97S is the most suitable for the use as laser gain medium among Ti2+0.03Cd0.97S, Mn2+0.03Cd0.97S, Fe2+0.03Cd0.97S, Co2+0.03Cd0.97S and Ni2+0.03Cd0.97S.
本論文係以第一原理(First-principles)計算基於密度泛函理論(Density functional theory, DFT)研究CdS與TMxCd1-xS (TM = Ti2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, x = 0.03, 0.25)能帶結構及部分能態密度,以探討過渡金屬濃度3%及25%置換Cd原子形成TM0.25Cd0.75S及TM0.03Cd0.97S晶體材料,所產生之缺陷能階及電子軌域分佈情形。在CdS模型使用8原子晶胞的部分,CdS能隙值經計算為1.20 eV,而Cr2+0.25Cd0.75S經計算具有最小之能隙為0.71 eV,且在CdS能隙間分裂產生由Cr-3d及S-3p主導之缺陷能階|0>及|-1>。而在CdS模型使用64原子晶胞的部分,CdS能隙值經計算為0.50 eV,而Cr2+0.03Cd0.97S具有最小之能隙為0.22 eV,並且在CdS能隙間分裂產生最多的缺陷能階|1>、|0>及|-1>。
URI: http://hdl.handle.net/11455/91749
文章公開時間: 10000-01-01
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