Effect of Al, Si doping concentration on Electrical conductivity and absorption spectrum of Wurtzite CdSe

Feiyu Wang; Tingting Song; Bo Kong; Min Zhang; Hui Yang; Xinyou An; Taihong Chen; Tixian Zeng

doi:10.3788/LOP55.031601

Laser & Optoelectronics Progress, Volume. 55, Issue 3, 031601(2018)

Effect of Al, Si doping concentration on Electrical conductivity and absorption spectrum of Wurtzite CdSe

Feiyu Wang, Tingting Song, Bo Kong, Min Zhang, Hui Yang, Xinyou An, Taihong Chen, and Tixian Zeng^*

Author Affiliations

College of Physics and Space Science, China West Normal University, Nanchong, Sichuan 637009, China

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Abstract Get PDF(in Chinese)

Figures & Tables(7)

Fig. 1. Model of Cd0.9444Al0.0278Si0.0278Se (3×3×2) supercell

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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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Fig. 3. Absorption spectra of wurtzite CdSe before and after doping

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Table 1. Lattice constants of each system

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Table 1. Lattice constants of each system

System	a /(10^-10 m)	c /(10^-10 m)	V /(10^-30 m³)	E /eV	E_f /eV
CdSe	4.367	7.11	2114.933	-55629.39	-
Ref. [7]	4.340	7.08	-	-	-
Cd_0.9722Al_0.0278Se	4.362	7.12	2111.158	-54402.16	-2.75
Cd_0.9722Si_0.0278Se	4.364	7.12	2113.755	-54450.90	2.11
Cd_0.9444Al_0.0278Si_0.0278Se	4.367	7.12	2110.985	-53223.51	-0.49

Table 2. Mulliken charge population

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Table 2. 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
CdSe	Se	1.59	4.65	0	6.24	-0.24q
Cd_0.9722Al_0.0278Se	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
Cd_0.9722Si_0.0278Se	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
Cd_0.9444Al_0.0278Si_0.0278Se	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

Table 3. Population and bond length of doping system
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Table 3. Population and bond length of doping system
System Chemical bond Bond length /(10^-10 m) Population
Cd_0.9722Al_0.0278Se Al-Se(//c) 2.46 0.49
Al-Se(⊥c) 2.46 0.62
Cd_0.9722Si_0.0278Se Si-Se (//c) 2.59 0.38
Si-Se (⊥c) 2.58 0.41

Table 4. Egopt, ΔEgBM and ΔEgW of each system
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Table 4. Egopt, ΔEgBM and ΔEgW of each system
System CdSe Cd_0.9722Al_0.0278Se Cd_0.9722Si_0.0278Se Cd_0.9444Al_0.0278Si_0.0278Se
Δ $\begin{matrix} E_{g}^{BM} \end{matrix}$ /eV 0 0.83 0.77 1.24
Δ $\begin{matrix} E_{g}^{W} \end{matrix}$ /eV 0 0.02 0.22 0.32
$\begin{matrix} E_{g}^{opt} \end{matrix}$ /eV 0.64 1.45 1.19 1.56

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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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