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標題: Ab-initio Study on TMxZn1-xSe (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TMxZn1-xSe (TM= Ti2+, Cr2+, Mn2+, Fe2+, Co2+ and Ni2+, x=0.03, 0.25)飛秒雷射與電光特性
作者: Pai-Ching Chang
關鍵字: First-principles calculation
Band structure
Defect level
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摘要: In this study, the band structure and partial density of state of ZnSe, TMxZn1-xSe (TM = Ti2+, Cr2+, Mn2+, Fe2+, Co2+ and Ni2+, x = 0.03, 0.25), were analyzed by performing first-principles calculations on the basis of density functional theory. An 8-atom ZnSe structure exhibited a band gap of 2.40 eV. Regarding Ti2+0.25Zn0.75Se, Cr2+0.25Zn0.75Se, Mn2+0.25Zn0.75Se, Fe2+0.25Zn0.75Se, Co2+0.25Zn0.75Se, and Ni2+0.25Zn0.75Se, the bang gap energy levels were 1.00 eV, 1.42 eV, 1.68 eV, 1.95 eV, 2.06 eV, and 2.24 eV respectively. The Cr2+0.25Zn0.75Se structure generated defect level most, and the defect levels |-2> and |-1>, appeared to be Cr-3d and Se-4p orbitals dominated. A 64-atom ZnSe structure exhibited a band gap of 1.52 eV. Regarding Ti2+0.03Zn0.97Se, Cr2+0.03Zn0.97Se, Mn2+0.03Zn0.97Se, Fe2+0.03Zn0.97Se, Co2+0.03Zn0.97Se and Ni2+0.03Zn0.97Se, the energy levels of the band gaps were 0.24 eV, 0.62 eV, 0.75 eV, 1.07 eV, 1.41 eV, and 1.42 eV respectively. Cr2+0.03Zn0.97Se structural generated defect level most, and the defect levels |1>, |2> and |3> appeared to be Cr-3d and Se-4s orbitals dominated. We observed the narrowing of a transition metal replace in the ZnSe system band gap, which generated the defect level.
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)對ZnSe與TMxZn1-xSe (TM=Ti2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, x=0.03, 0.25)進行能帶結構與缺陷能階研究,8原子晶胞結構ZnSe經計算能隙值為2.40 eV,Ti2+0.25Zn0.75Se、Cr2+0.25Zn0.75Se、Mn2+0.25Zn0.75Se、Fe2+0.25Zn0.75Se、Co2+0.25Zn0.75Se及Ni2+0.25Zn0.75Se化合物經計算能隙值分別為1.00 eV、1.42 eV、1.68 eV、1.95 eV、2.06 eV及2.24 eV,而TMxZn1-xSe化合物中以Cr2+0.25Zn0.75Se結構所產生的缺陷能階最多,分別為缺陷能階|-2>及|-1>係由Cr-3d與Se-4p電子軌域所主導,我們利用64原子晶胞結構ZnSe經計算能隙值為1.52 eV,Ti2+0.03Zn0.97Se、Cr2+0.03Zn0.97Se、Mn2+0.03Zn0.97Se、Fe2+0.03Zn0.97Se、Co2+0.03Zn0.97Se及Ni2+0.03Zn0.97Se化合物經計算能隙值分別為0.24 eV、0.62 eV、0.75 eV、1.07 eV、1.41 eV及1.42 eV,其中以Cr2+0.03Zn0.97Se結構所產生的缺陷能階最多,分別為缺陷能階|1>, |2>及|3>係由Cr-3d與Se-4s電子軌域所主導,可得知利用過渡金屬置換於ZnSe中,使能隙變窄產生缺陷能階提供電子躍遷。
文章公開時間: 2018-08-31
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