Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY 1−x O x (Y = S, Se, Te) semiconductors by first-principles calculations
Theoretical optoelectronic analysis of intermediate-band photovoltaic material based on ZnY 1−x O x (Y = S, Se, Te) semiconductors by first-principles calculations
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DOI：
10.1088/1674-1056/22/10/107103
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发表时间：
2013-10
影响因子：
1.7
通讯作者：
Kongping Wu;S. Gu;Jiandong Ye;K. Tang;Shunming Zhu;M. Zhou;Yourui Huang;Rong Zhang;Youdou Zheng
中科院分区：
文献类型：
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作者：
Kongping Wu;S. Gu;Jiandong Ye;K. Tang;Shunming Zhu;M. Zhou;Yourui Huang;Rong Zhang;Youdou Zheng
利用密度泛函理论中的第一性原理计算了晶格高度失配的ZnY1−xOx（Y = S，Se，Te）三元合金在稀氧浓度下的结构、能量和电子性质。通过态密度（DOS）的计算，证明了在半导体的八面体位置上，通过稀释O取代ZnY（Y = S，Se，Te）形成孤立的中间电子能带结构，导致在母半导体的带隙以下的显著吸收，并增强了太阳光谱的整个能量范围内的光吸收。发现中间带态应描述为杂质O2p态与导带态耦合的结果。此外，在ZnTeO的中间带（IBs）显示出高的稳定性与O的浓度的变化导致的O和Te之间的最大的电负性差异相比，在其他的ZnS和ZnSeO。
The structural, energetic, and electronic properties of lattice highly mismatched ZnY1−xOx (Y = S, Se, Te) ternary alloys with dilute O concentrations are calculated from first principles within the density functional theory. We demonstrate the formation of an isolated intermediate electronic band structure through diluted O-substitute in zinc-blende ZnY (Y = S, Se, Te) at octahedral sites in a semiconductor by the calculations of density of states (DOS), leading to a significant absorption below the band gap of the parent semiconductor and an enhancement of the optical absorption in the whole energy range of the solar spectrum. It is found that the intermediate band states should be described as a result of the coupling between impurity O 2p states with the conduction band states. Moreover, the intermediate bands (IBs) in ZnTeO show high stabilization with the change of O concentration resulting from the largest electronegativity difference between O and Te compared with in the other ZnSO and ZnSeO.