Please use this identifier to cite or link to this item: http://hdl.handle.net/11455/91750
標題: Ab-initio Study on TMxZn1-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TMxZn1-xS (TM: Ti2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, x = 0.03, 0.25)飛秒雷射與電光特性
作者: Yu-Wei Shiu
徐郁為
關鍵字: First-principles
ZnS
Degenerate/Nondegenerate
Defect level
第一原理計算
硫化鋅
簡併/非簡併
缺陷能階
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摘要: In this study, the band structure of ZnS, and TMxZn1-xS (TM: Ti2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, x = 0.03, 0.25) were analysed by performing first-principles calculations based on density functional theory. For the zinc-blende structures, we consider one Zn atom is chosen to be replaced with the TM atom of 8 unit cell ZnS and 64 unit cell ZnS, generated as TMxZn1-xS with 3 % and 25 %, respectively. The 8 unit cell ZnS band gap is 2.14 eV, and Cr2+0.25Zn0.75S band gap is 1.10 eV. Cr2+0.25Zn0.75S generated four defect levels |-3>, |-2>, |-1>, and |0> appeared to be S-3p and TM-3d orbits exchange interaction. Hence, luminous efficiency of Cr2+0.25Zn0.75S is preferred than other compound structures. Degeneracy analysis was performed on the TM0.25Zn0.75S and TM0.03Zn0.97S band structures. Due to high concentration of 25% of TM ions in 8 unit cell ZnS, cause internal periphery of TM0.25Zn0.75S system electronic orbital overlap each other to form a narrow band and the occurrence of the phenomenon of degeneracy. TM0.03Zn0.97S are multi-electron effects of structural causes lattice symmetry reduced, resulting in energy level split occurred within the band of non-degenerate phenomenon.
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ZnS與TMxZn1-xS (TM: Ti2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, x = 0.03, 0.25)進行能帶結構進行研究,以探討8原子晶胞ZnS與64原子晶胞ZnS分別以1顆過渡金屬置換1/8顆Zn原子、1/32顆Zn原子,形成置換濃度為3%及25%於ZnS化合物之缺陷能階及電子躍遷行為,8原子晶胞ZnS經計算的能隙值為2.14 eV,而TM0.25Zn0.75S三元化合物中以Cr2+0.25Zn0.75S結構產生缺陷能階數量最多,分別為缺陷能階|-3>、|-2>、|-1>以及|0>且均係由S-3p以及Cr-3d電子軌域發生交互作用所產生,而Cr2+0.25Zn0.75S結構經計算能隙值為1.10 eV。8原子晶胞ZnS化合物由於為正立方體且晶格對稱性佳,導致系統內能階發生簡併現象,而64原子晶胞ZnS化合物因對稱性消除造成系統內獨立之波函數不具有相同能量,導致能帶內能階分裂進而發生非簡併現象。此外,TM0.25Zn0.75S與TM0.03Zn0.97S之簡併/非簡併特性分析方面,8原子晶胞ZnS化合物因加入高濃度25%的TM離子後,會造成TM0.25Zn0.75S系統內部之外圍電子軌道互相重疊,形成窄小的能帶並發生簡併現象,而TM0.03Zn0.97S系統因加入濃度3%的TM離子後,受到多電子結構影響造成晶格對稱性降低,導致能帶內能階分裂而發生非簡併現象。
URI: http://hdl.handle.net/11455/91750
文章公開時間: 2018-08-26
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