Al, Si掺杂浓度对纤锌矿CdSe导电性能和吸收光谱的影响 
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Effect of Al, Si doping concentration on Electrical conductivity and absorption spectrum of Wurtzite CdSe
西华师范大学物理与空间科学学院, 四川 南充 637009
图 & 表
图 1. Cd0.9444Al0.0278Si0.0278Se(3×3×2)超胞模型
Fig. 1. Model of Cd0.9444Al0.0278Si0.0278Se (3×3×2) supercell
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图 2. 电子结构分布图。(a) CdSe;(b) Cd0.9722Al0.0278Se;(c) Cd0.9722Si0.0278Se;(d) Cd0.9444Al0.0278Si0.0278Se
Fig. 2. Distributions of electronic structures. (a) CdSe; (b) Cd0.9722Al0.0278Se; (c) Cd0.9722Si0.0278Se; (d) Cd0.9444Al0.0278Si0.0278Se
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图 3. 掺杂前后纤锌矿CdSe的吸收光谱
Fig. 3. Absorption spectra of wurtzite CdSe before and after doping
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表 1各体系晶格参数
Table1. Lattice constants of each system
| System | a /(10-10 m) | c /(10-10 m) | V /(10-30 m3) | E /eV | Ef /eV |
|---|
| CdSe | 4.367 | 7.11 | 2114.933 | -55629.39 | - | | Ref. [7] | 4.340 | 7.08 | - | - | - | | Cd0.9722Al0.0278Se | 4.362 | 7.12 | 2111.158 | -54402.16 | -2.75 | | Cd0.9722Si0.0278Se | 4.364 | 7.12 | 2113.755 | -54450.90 | 2.11 | | Cd0.9444Al0.0278Si0.0278Se | 4.367 | 7.12 | 2110.985 | -53223.51 | -0.49 |
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表 2Mullike电荷布居数
Table2. Mulliken charge population
| System | Element | Charge populationat s orbit | Charge populationat p orbit | Charge populationat d orbit | Total chargepopulation | Charge |
|---|
| CdSe | Cd | 0.82 | 0.97 | 9.98 | 11.77 | 0.24q | | Se | 1.59 | 4.65 | 0 | 6.24 | -0.24q | | Cd0.9722Al0.0278Se | Cd | 0.79-0.84 | 0.94-0.97 | 9.98 | 11.73-11.78 | 0.22q-0.27q | | Se | 1.59-1.62 | 4.64 | 0 | 6.24-6.35 | -0.35q--0.24q | | Al | 1.12 | 1.42 | 0 | 2.55 | 0.45q | | Cd0.9722Si0.0278Se | Cd | 0.76-0.85 | 0.95-0.97 | 9.98 | 11.70-11.80 | 0.20q-0.28q | | Se | 1.50-1.63 | 4.64-4.65 | 0 | 6.15-6.31 | -0.31q--0.15q | | Si | 1.89 | 1.86 | 0 | 3.74 | 0.26q | | Cd0.9444Al0.0278Si0.0278Se | Cd | 0.79-0.85 | 0.94-0.96 | 9.98 | 11.72-11.78 | 0.22q-0.31q | | Se | 1.58-1.69 | 4.64-465 | 0 | 6.23-6.28 | -0.34q--0.23q | | Al | 1.10 | 1.44 | 0 | 2.54 | 0.46q | | Si | 1.97 | 1.79 | 0 | 3.76 | 0.24q |
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表 3掺杂体系的布居值与键长
Table3. Population and bond length of doping system
| System | Chemical bond | Bond length /(10-10 m) | Population |
|---|
| Cd0.9722Al0.0278Se | Al-Se(//c) | 2.46 | 0.49 | | Al-Se(⊥c) | 2.46 | 0.62 | | Cd0.9722Si0.0278Se | Si-Se (//c) | 2.59 | 0.38 | | Si-Se (⊥c) | 2.58 | 0.41 |
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表 4各体系的Egopt、ΔEgBM和ΔEgW
Table4. Egopt, ΔEgBM and ΔEgW of each system
| System | CdSe | Cd0.9722Al0.0278Se | Cd0.9722Si0.0278Se | Cd0.9444Al0.0278Si0.0278Se |
|---|
| Δ /eV | 0 | 0.83 | 0.77 | 1.24 | | Δ /eV | 0 | 0.02 | 0.22 | 0.32 | | /eV | 0.64 | 1.45 | 1.19 | 1.56 |
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王霏宇, 宋婷婷, 孔博, 张敏, 杨辉, 安辛友, 陈太红, 曾体贤. Al, Si掺杂浓度对纤锌矿CdSe导电性能和吸收光谱的影响[J]. 激光与光电子学进展, 2018, 55(3): 031601. Feiyu Wang, Tingting Song, Bo Kong, Min Zhang, Hui Yang, Xinyou An, Taihong Chen, Tixian Zeng. Effect of Al, Si doping concentration on Electrical conductivity and absorption spectrum of Wurtzite CdSe[J]. Laser & Optoelectronics Progress, 2018, 55(3): 031601.
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