Theoretical characterization and band gap tuning of Snx(GeSe2)100-x thin films

Kebaïli, Imen; Boukhris, Imed; Neffati, R.; Znaidia, Sami; Saddeek, Yasser B.; Aly, K.A.; Dahshan, A.

doi:10.1016/j.matchemphys.2020.123133

Cited by 28 publications

(17 citation statements)

References 33 publications

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“…Due to the presence of lone pair electrons, chalcogenide materials were also known as the lone pair glassy semiconductors. The number of lone pair electrons of the system was calculated from the average coordination number (<r>) and valence electrons (V = 3, 5, 6 for In, Bi, and Se respectively) by using the relation, 62 (11 The obtained values show the increase in L with Bi concentration.…”

Section: Co-ordination Number (<R>) Of the Systemmentioning

confidence: 99%

Role of Bismuth incorporation on the structural and optical properties in Bi_xIn_35‐xSe₆₅ thin films for photonic applications

Priyadarshini¹,

Das²,

Alagarasan

et al. 2021

J. Am. Ceram. Soc.

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The alloying of chalcogen elements with other group members form very effective and dynamic optical systems which are used in optoelectronics, photonic materials, phase change materials, and light communication purposes. [1][2][3] The unique nature of such materials is that their properties can be easily tuned by varying the composition, 4 thermal annealing, 5 photoinduced diffusion, 6 ion irradiation, 7 laser irradiation, 8 and many other techniques. The structural flexibility due to the available lone pair electrons makes it easy for such kind of changes which brings high transparency, low phonon energy, high linear, and non-linear refractive indices, and thirdorder non-linear susceptibility. 9 The addition of the third element into the binary compounds brings drastic changes in its structural (amorphous-crystalline), 10 optical (bandgap, refractive index, absorption coefficient, extinction coefficient, optical density, skin depth, dispersion parameters), 11,12 electrical (electrical conductivity, Hall coefficient), 13 thermal (thermal conductivity), electronic (electronic susceptibility,

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Section: Co-ordination Number (<R>) Of the Systemmentioning

confidence: 99%

Role of Bismuth incorporation on the structural and optical properties in Bi_xIn_35‐xSe₆₅ thin films for photonic applications

Priyadarshini¹,

Das²,

Alagarasan

et al. 2021

J. Am. Ceram. Soc.

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“…Using the chemical bond approach (CBA) [18], the distribution of the chemical bonds was estimated and a second estimation of the compound's band gap was made as [21]:…”

Section: Resultsmentioning

confidence: 99%

“…given as [21]: The electronegativities of all elements are listed in Table 2 and the estimated values of Δχth are grouped in Table 4. The variation in Ion and Dc against the CsCl content is shown in Figure 7; both Dc and Ion increased with increasing the CsCl content.…”

Section: Resultsmentioning

confidence: 99%

The effect of adding CsCl content on physicochemical properties of (GeS2–Sb2S3)100-x(CsCl)x (0 ≤ x ≤ 40 mol%) chalcohalide glasses

Boukhris

Kebaïli

2021

Preprint

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The physico-chemical properties of (GeS2–Sb2S3)100-x(CsCl)x (0 ≤ x ≤ 40 mol%) chalcohalide glasses were theoretically studied. The band gap (Eg) of the studied glass system was estimated and was found to increase by adding the CsCl content. Furthermore, the positions of the valence band and conduction band edges was determined. The results reveal that the molar volume (Vm) of the studied samples increased while the density (ρ) and the number of atoms per unit volume (N) decreased with increasing the CsCl content. The overall coordination number (CN), constraints number (Ns) and overall mean bond energy (<E>) were computed using the chemical bond approach and were found to decrease. In contrast, the number of lone-pair electrons (LP) and cohesive energy (CE) increased. Finally, the glass-transition temperature (Tg) was also estimated based on the overall mean bond energy, and was found to decrease with increasing the CsCl content.

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“…This estimation based on the contribution of each element to the band gap could be described as local approach. For composition A α B β C γ the overall band gap energy could be according to this estimation written as [29]:…”

Section: Optical Band Gap Estimationsmentioning

confidence: 99%

“…This theoretical estimation [37,38] is based on Manca's relation [39] for binary crystalline semiconductor. We preferred in this approach to use the available band gaps for each binary compound (given in table 2) and estimate the compound's band gap as mean value weighted by the bond's proportion estimated using the CBA [29]: P Ag-S , P Ge-S , P Ge-I , P Sb-S and P Sb-I , are the bond's proportions evaluated using CBA (see table 3). The advantage of this method is to take into consideration the atom's surrounding as predicted by CBA.…”

Section: Optical Band Gap Estimationsmentioning

confidence: 99%

Impact of physicochemical properties on band gap energy and glass transition temperature of (GeS₂)₁₀(Sb₂S₃)_90−x(AgI)_x chalcohalide glasses for Near-IR applications

Boukhris

Hegazy

2021

Phys. Scr.

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The dependence of band gap energy (Eg) and glass-transition temperature (Tg) on physico-chemical properties for the (GeS2)10(Sb2S3)90−x(AgI)x (10 ≤ x ≤ 50 at%) chalcohalide glasses were theoretically investigated. Chalcohalide glasses have wide technological applications owing to the aptitude of tuning their optical band gap through composition change. Therefore, Eg of the studied chalcohalide glasses was estimated using different methods, and it was turned out that it decreased as the AgI amount increases. This decrease was elucidated in terms of physico-chemical properties. In addition, we determined the positions of conduction band (ECB) and valence band (EVB) by using the computed values of Eg. The density and molar volume increased while the packing density decreased by adding AgI. The overall coordination number (CN), crosslinking density (CD), constraints number (Ns), cohesive energy (CE), heat of atomization (Hs) and overall mean bonds energy (〈E〉); computed via the chemical bond approach (CBA); decreased with the increment of AgI amount. In contrary, the floppy (F) and mean bonds energy (Es) increased. Finally, two estimations of Tg were presented based on 〈E〉 and CN. The two estimations showed a decreasing trend when adding AgI content.

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Theoretical characterization and band gap tuning of Snx(GeSe2)100-x thin films

Cited by 28 publications

References 33 publications

Role of Bismuth incorporation on the structural and optical properties in Bi_xIn_35‐xSe₆₅ thin films for photonic applications

Role of Bismuth incorporation on the structural and optical properties in Bi_xIn_35‐xSe₆₅ thin films for photonic applications

The effect of adding CsCl content on physicochemical properties of (GeS2–Sb2S3)100-x(CsCl)x (0 ≤ x ≤ 40 mol%) chalcohalide glasses

Impact of physicochemical properties on band gap energy and glass transition temperature of (GeS₂)₁₀(Sb₂S₃)_90−x(AgI)_x chalcohalide glasses for Near-IR applications

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Theoretical characterization and band gap tuning of Snx(GeSe2)100-x thin films

Cited by 28 publications

References 33 publications

Role of Bismuth incorporation on the structural and optical properties in BixIn35‐xSe65 thin films for photonic applications

Role of Bismuth incorporation on the structural and optical properties in BixIn35‐xSe65 thin films for photonic applications

The effect of adding CsCl content on physicochemical properties of (GeS2–Sb2S3)100-x(CsCl)x (0 ≤ x ≤ 40 mol%) chalcohalide glasses

Impact of physicochemical properties on band gap energy and glass transition temperature of (GeS2)10(Sb2S3)90−x(AgI)x chalcohalide glasses for Near-IR applications

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Role of Bismuth incorporation on the structural and optical properties in Bi_xIn_35‐xSe₆₅ thin films for photonic applications

Role of Bismuth incorporation on the structural and optical properties in Bi_xIn_35‐xSe₆₅ thin films for photonic applications

Impact of physicochemical properties on band gap energy and glass transition temperature of (GeS₂)₁₀(Sb₂S₃)_90−x(AgI)_x chalcohalide glasses for Near-IR applications