Structural evolution of Ge20Se80–xTex glass networks and assessment of glass properties by theoretical bandgap

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Abstract

Infrared imaging systems are being updated towards greater performance as well as lighter and smaller devices. Developing infrared materials with special properties is a critical for enhancing the performance of optical systems as well as miniaturizing devices. Chalcogenide glass becomes a popular option for advanced IR materials due to its component-property tunability. Se—based glasses such as Ge ₃₃As ₁₂Se ₅₅, Ge ₁₀As ₄₀Se ₅₀, and As ₄₀Se ₆₀, which completely cover the mid- and long-wave infrared windows, are the most typical materials used in infrared equipment. However, these classical materials can no longer meet the requirements of high-performance imaging systems, and adding more elements such as Te, Ga, Sb, and Ag to enhance the performance is a reliable way to solve this problem. By analysing the structure and properties of the Ge ₂₀Se _80–xTe _xglass system, the law of its structure and properties evolving with Te content is illustrated. The obtained typical results are shown below. With the increase of Te content, the glass transition temperature ( T _g) increases and then decreases, which is caused by the network structure and the average bond energy; the density and refractive index increase in an approximately linear gradient; the Abbe number gradually increases, while the Vickers hardness hardly changes with Te content; the fracture toughness decreases with the Te content increasing. Aiming at the problem that the average coordination number is unable to evaluate the glass systems composed of two or more elements from the same main group, a theoretical bandgap-glass property evaluation system is successfully established. The functional relationships among parameters such as density, refractive index, Abbe number, and fracture toughness, and theoretical band gap are established for Ge ₂₀Se _80–xTe _xglass system as shown in the summary figure, which can be used to rapidly evaluate the glass components and properties.

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Authors and contacts

Corresponding author:Liu Zi-Jun,liuzijun@nbu.edu.cn

Funds:Project supported by the Regional Innovation and Development Joint Fund of the National Natural Science Foundation of China (Grant No. U21A2056) and the National Natural Science Foundation of China (Grant Nos. 61975086, 62075110).

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元素	配位数	密度/(g·cm^–3)	摩尔质量/(g·mol^–1)	摩尔体积/(cm³·mol^–1)	电负性Pauling scale	带隙/eV	键能/(kcal·mol^–1)
Ge	4	5.33	72.63	13.63	2.01	0.67	37.78
Se	2	4.81	78.97	16.42	2.55	1.95	44.04
Te	2	6.22	127.6	20.50	2.10	0.33	33.00

DownLoad: CSV

成键类型	Ge—Se	Se—Te	Se—Se	Ge—Te	Te—Te
键能/(kcal·mol^–1)	49.54	44.20	44.04	35.55	33.00

DownLoad: CSV

Wavenumber/cm^–1	Vibrational mode
145	ν(Te)—Te–Te—(Te)
151	ν_as(Ge)—Te—Te—Te—(Ge)
154	ν_s(Ge)—Te—Te—Te—(Ge)
157	ν(Ge)—Te—Te—(Te)
164	ν(Ge)—Te—Te—(Ge)
145	νGe—Se_1/2Te_3/2
160	νGe—Se_2/2Te_2/2
170	νGe—Se_3/2Te_1/2
194	ν_sCorner-Sharing Ge—Se_4/2
211	ν_sEdge-sharing Ge—Se_4/2
299	ν_asGe—Se_4/2
208	ν_as(Ge)—Te—Se—Te—(Ge)
210	ν(Se)-Se—Te—(Ge)
211	ν_s(Ge)—Te—Se—Te—(Ge)
212	ν_as(Ge)-Se—Te—Se—(Ge)
219	ν_s(Te)—Te—Se—(Ge)
222	ν_s(Ge)-Se—Te—Se—(Ge)
245	ν-(Se—Se)_n- long chain
252	ν_asSe—Se—Se
263	ν(Se)-Se—Se—(Ge)
270	νSe—Se

DownLoad: CSV

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Vol. 73, Issue 14 - 2024-07-20

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