Possible Strategies for Tuning Band Gap of Pnictide Infrared Nonlinear Optical Crystals (Invited)

Jindong Chen; Ning Ye

doi:10.3788/CJL250871

Chinese Journal of Lasers, Volume. 52, Issue 18, 1803003(2025)

Possible Strategies for Tuning Band Gap of Pnictide Infrared Nonlinear Optical Crystals (Invited)

Jindong Chen^** and Ning Ye^*

Institute of Functional Crystal, Tianjin Key Laboratory of Functional Crystal Materials, State Key Laboratory of Crystal Materials, Tianjin University of Technology, Tianjin 300384, China

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Figures & Tables(9)

Fig. 1. Energy level structures of K⁺ and (BO₃)^3- groups in KBe₂BO₃F₂ crystal^[44]

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Fig. 2. Schematic diagram of band gap reduction caused by non-bonding orbitals of P atoms^[44]

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Fig. 3. Energy level structures of different pnictide systems^［44］

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Fig. 4. Electron density difference of MgSiP₂^[44]

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Fig. 5. Mechanism diagram illustrating influence of IA/IIA ion polarization change on band gap^［44］

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Fig. 6. Electronic structure and band structure of Cd₅P₂Br₄^[46]. (a) Electronic structure; (b) band structure

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Table 1. Comparison of properties of diamond-like pnictide and chalcogenide crystals

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Table 1. Comparison of properties of diamond-like pnictide and chalcogenide crystals

Parameter	Diamond-like pnictide					Diamond-like chalcogenide
Parameter	GaP	GaAs	ZnGeP₂	CdSiP₂	CdGeAs₂	ZnS	CdSe	AgGaS₂	LiGaS₂	AgGaSe₂
Nonlinear optical coefficient /（pm/V）	70	90	75	84.5	236	10	36	15	5.8	33
Thermal conductivity /（W/mK）	110	55	35	13.6	6.7	20	6‒7	1.4	6‒8	1.0

Table 2. Properties of elements in groups VA, VIA and VIIA

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Table 2. Properties of elements in groups VA, VIA and VIIA

Element	N	O	F
Valence electron	2s²p³	2s²p⁴	2s²p⁵
Electronegativity	3.04	3.44	3.98
Electronic affinity /（kJ/mol）		140.98	328.16
Element	P	S	Cl
Valence electron	3s²p³	3s²p⁴	3s²p⁵
Electronegativity	2.19	2.58	3.16
Electronic affinity /（kJ/mol）	72.037	200.41	348.57
Element	As	Se	Br
Valence electron	4s²4p³	4s²4p⁴	4s²4p⁵
Electronegativity	2.01	2.55	2.96
Electronic affinity /（kJ/mol）	77.574	194.96	324.54
Element	Sb	Te	I
Valence electron	5s²5p³	5s²5p⁴	5s²5p⁵
Electronegativity	2.05	2.10	2.66
Electronic affinity /（kJ/mol）	100.92	190.16	295.15

Table 3. Ionic radii and ionic potential values of IA and IIA
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Table 3. Ionic radii and ionic potential values of IA and IIA
IA
Ionic
radius
Ionic
potential /10²
IIA
Ionic
radius
Ionic
potential /10²
Li 59 1.69 Be 27 7.41
Na 102 1.00 Mg 57 3.51
K 138 0.72 Ca 134 1.49
Rb 161 0.62 Sr 144 1.39
Cs 174 0.57 Ba 160 1.25

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Jindong Chen, Ning Ye. Possible Strategies for Tuning Band Gap of Pnictide Infrared Nonlinear Optical Crystals (Invited)[J]. Chinese Journal of Lasers, 2025, 52(18): 1803003

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