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Dependence of the Appearance of Crystal Acentricity on the Chemical Composition of Complex Inorganic Compounds and the Prediction of New Thiosilicates and Thiophosphates
Journal of Electronic Materials ( IF 2.2 ) Pub Date : 2020-05-25 , DOI: 10.1007/s11664-020-08222-7
Anton Sergeevich Korotkov

The distribution of 3-, 4- and 5-element inorganic compounds without inversion centers (acentric) was observed among chemical elements. In total, 77 chemical elements for 3-, 4- and 5-element compounds (almost 100,000 records in total) were analyzed, and the statistical distribution of the appearance of acentricity was established for each of them. The most interesting ones are elements with high percentages of the appearance of acentricity (metals: Li, Be, K, Zn, Ga, Nb, Ag, Cd, In, Ta, Hg, Pb, Bi, and nonmetals: B, N, Si, P, S, As, Se, Te, I) and elements with a high complex compounds formation probability (metals: Na, K, Ca, Sr, Ba, Al, Mn, Fe, Cu, La, and non-metals: O, S, N, P, C, Si). A correctly chosen combination of chemical elements allows increasing the occurrence frequency of an acentricity up to 40% (against an average value of ∼ 15%) and allows finding the most promising candidates for electronic and nonlinear optical materials with acentric crystal structures. New perspective 4-element acentric compounds containing K, Si, P and S are considered. There are thiosilicates KMe(III)SiS4 (Me(III) = Bi, Ga, In, Al, Sc, Lanthanides, Y, Fe, Cr); thiophosphates KMe(III)P2S7, K3Me(III)(PS4)2, K9Me(III)(PS4)4 (Me(III) = Ga, In, Al, Sc, lanthanides, Y, Fe, Cr). In addition, some optical parameters were estimated for the observed set: an approximate refractive index 2.00–2.40 (for λD = 0.5893 μm), the working optical range of these crystals from (310–480) nm up to (5.9–8.7) μm, typical band gap (2.4–3.8) eV and second harmonic generation values of about (1.7–6.5) pm/V.



中文翻译:

晶体偏心率的出现对复杂无机化合物化学成分的依赖以及新硫代硅酸盐和硫代磷酸盐的预测

在化学元素中观察到没有反转中心(无心)的3,4和5元素无机化合物的分布。总共分析了3、4和5元素化合物的77种化学元素(总共近100,000条记录),并为每种化合物建立了偏心现象的统计分布。最有趣的元素是具有较高百分比的偏心外观的元素(金属:Li,Be,K,Zn,Ga,Nb,Ag,Cd,In,Ta,Hg,Pb,Bi和非金属:B,N, Si,P,S,As,Se,Te,I)和具有高复杂化合物形成可能性的元素(金属:Na,K,Ca,Sr,Ba,Al,Mn,Fe,Cu,La和非金属:O,S,N,P,C,Si)。正确选择化学元素的组合可以使偏心率的出现频率增加到40%(相对于平均值约15%),并可以找到具有偏心晶体结构的电子和非线性光学材料的最有希望的候选者。考虑了包含K,Si,P和S的新型4元素无心化合物。有硫代硅酸盐KMe(III)SiS4(Me(III)= Bi,Ga,In,Al,Sc,Lanthanides,Y,Fe,Cr); 硫代磷酸盐KMe(III)P 2 S 7,K 3 Me(III)(PS 42,K 9 Me(III)(PS 44(Me(III)= Ga,In,Al,Sc,镧系元素,Y ,铁,铬)。此外,一些光学参数估计所观察到的集:一个近似折射率2.00-2.40(对于λ d  = 0.5893μm)时,从(310-480),这些晶体的工作光范围纳米至(5.9-8.7) μm,典型带隙(2.4–3.8)eV和大约(1.7–6.5)pm / V的二次谐波产生值。

更新日期:2020-07-06
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