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基于第一性原理研究了S, Se单掺杂以及共掺杂Si的光电特性, 对掺杂前后晶体的几何结构、稳定性、能带结构和电子态密度以及光学性质进行比较分析. 计算结果表明, S掺杂Si与Se掺杂Si的光电特性极其相似, 其禁带中均出现一条新的杂质能级, 主要由S的3s态与Se的4s态电子形成, 杂质能级的形成促进低能光子的吸收, 增大了掺杂Si材料在近红外波段的光吸收率; 与单晶硅相比, S掺杂Si与Se掺杂Si的光吸收谱, 在0.6 eV处出现了一个新的峰值, 该峰值正是由电子从杂质能级向导带跃迁产生. S, Se共掺杂Si在工作温度下表现出良好的稳定性; 价带与导带之间出现两条杂质能级, 分别由S的3s态与Se的4s态电子形成; S, Se共掺杂Si的光吸收率在低能区较单掺杂Si有较大提升, 新增吸收峰出现在0.65 eV处, 形成原因与单掺杂相似. 然而, 由于两条杂质能带间的间接跃迁过程, 共掺杂Si在低能区的吸收峰更大. 且与相同浓度的单掺杂Si相比, S, Se共掺杂Si的光吸收率在0.81—1.06 eV范围内明显提高.In order to provide more accurate theoretical guidance for improving photoelectric properties of chalcogens doped silicon, the lattice structure, stability, band structure, density of state and optical properties of (S, Se) co-doped silicon are systematically investigated based on the first principles, and the related properties are compared with those of S-doped and Se-doped silicon. The calculated results show that the photoelectric characteristics of S-doped Si and Se-doped Si are extremely similar to each other, with a new impurity band appearing in their bandgap. This new impurity band primarily results from the contributions of the 3s state electrons of S and the 4s state electrons of Se, promoting the absorption of low-energy photons and increasing the optical absorptivity of doped Si in the near infrared region. Compared with monocrystalline silicon, the S-doped Si and Se-doped Si have the optical absorption spectra, each with a new peak at 0.6 eV, which is caused by the transition of electrons from the impurity band to the conduction band. The (S, Se) co-doped Si exhibits good stability at operating temperature, and two impurity bands appear between the valence band and conduction band, which are formed by electrons from the 3s state of S and the 4s state of Se, respectively. The optical absorptivity of (S, Se)co-doped Si is greatly improved in the low energy region compared with that of single doped Si, with a new absorption peak appearing at 0.65 eV, similar to the formation observed in singly doped Si. However, due to the indirect transition process between two impurity energy bands, the absorption peak of (S, Se) co-doped Si is larger in the low energy region. Compared with S-doped silicon and Se-doped silicon with the same concentration, the (S, Se) co-doped Si has optical absorptivity that is significantly improved in the range from 0.81 eV to 1.06 eV. This study provides theoretical guidance for applying the (S, Se) co-doped Si to the field of photoelectron such as infrared photodetectors and solar cells.
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Keywords:
- Si /
- first principles /
- photoelectric characteristic /
- doping
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图 2 S, Se共掺杂模型示意图(数字代表Si原子序号)
Fig. 2. Schematic diagram of the co-doping model of S and Se (Numbers represent Si atomic number).
图 3 S(a), Se(b)原子与周围Si原子成键键长随时间变化图
Fig. 3. Plot of the bond length of S(a) and Se(b) atoms with the surrounding Si atoms as a function of time.
图 4 S(a), Se(b)原子位置偏移的RMSD随时间的变化图
Fig. 4. Plot of the RMSD of the position offset of S(a) and Se(b) atoms as a function of time.
图 5 纯Si与掺杂Si的能带结构 (a) Si; (b) Si63S; (c) Si63Se; (d) Si62(Se, S)
Fig. 5. Band structure of pure Si and doped Si: (a) Si; (b) Si63S; (c) Si63Se; (d) Si62(Se, S).
图 7 相同浓度单掺杂与共掺杂Si的总态密度
Fig. 7. Total density of states of single and co-doped Si at the same concentration.
图 8 纯Si与掺杂Si的分态密度 (a)纯Si中的Si; (b) Si63S中的S; (c) Si63S中的Si; (d) Si63Se中的Se; (e) Si63Se中的Si; (f) Si62(Se, S)中的S; (g) Si62(Se, S)中的Se; (h) Si62(Se, S)中的Si
Fig. 8. Partial density of state of pure Si and doped Si: (a) Si in pure S; (b)S in Si63S; (c)Si in Si63S; (d) Se in Si63Se; (e) Si in Si63Se; (f) S in Si62(Se, S); (g) Se in Si62(Se, S); (h) Si in Si62(Se, S).
图 9 纯Si与掺杂Si介电函数的虚部 (a) Si; (b) Si63S; (c) Si63Se; (d) Si62(Se, S)
Fig. 9. Imaginary part of the pure Si and doped Si dielectric function: (a) Si; (b) Si63S; (c) Si63Se; (d) Si62(Se, S).
图 10 纯Si与掺杂Si的光吸收谱 (a)、反射谱(b)、消光系数谱(c)和能量损失谱(d), 其中(a)中插图为纯Si与掺杂Si的光吸收谱在0—3 eV部分的放大
Fig. 10. Optical absorption spectrum (a), reflection spectrum (b), extinction coefficient spectrum (c) and energy loss spectrum (d) of pure Si and doped Si, the inset in panel (a) shows the amplification of the optical absorption spectrum of pure Si and doped Si at 0–3 eV.
图 11 S, Se单掺杂Si在近红外区域的光激发示意图
Fig. 11. Schematic of the photoexcitation of S and Se single-doped Si in the NIR region.
图 12 相同浓度单掺杂与共掺杂Si在近红外区域的光吸收谱
Fig. 12. Optical absorption spectra of single and co-doped Si at the same concentration in the near infrared region.
图 13 S, Se共掺杂Si在近红外区域的光激发示意图
Fig. 13. Schematic of the photoexcitation of S and Se co-doped Si in the NIR region.
表 1 结构优化后单晶硅、Si超晶胞、S, Se单掺杂及共掺杂硅的晶格常数及键长
Table 1. Lattice constants and bond lengths of single crystal silicon, Si supercell, S, Se single doping and co-doping silicon after structure optimization.
Compound Lattice constant/Å Bond length/Å ${E^{\text{f}}}$/eV Si—X Si—Si Si单晶胞 5.467 — 2.367 — Si(2×2×2) 10.934 — 2.367 — ${\text{S}}{{\text{i}}_{{63}}}{{\text{S}}_{}}$ 10.928 2.463 2.365 1.24 ${\text{S}}{{\text{i}}_{{63}}}{\text{Se}}$ 10.946 2.558 2.368 1.27 $ {\text{S}}{{\text{i}}_{{62}}}{\text{(Se, S)}} $ 10.944 2.457(Si—S) 2.364 2.54 2.552(Si—Se) 2.367 
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