Systemically study of optoelectronic and transport properties of chalcopyrite HgAl2X4 (X= S, Se) compounds for solar cell device applications

Hegazy, H.H.; Manzoor, Mumtaz; Iqbal, Muhammad Waqas; Zanib, Maiza; Dahshan, A.; Kebaïli, Imen

doi:10.1016/j.jmrt.2022.05.115

Cited by 7 publications

(4 citation statements)

References 54 publications

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“…The band gap was estimated by converting the reflectance spectrum, shown as an inset figure in Figure a. The experimental band gap for HBS is about 3.36 eV, larger than 3.2 eV of HgAl 2 S 4 , 2.84 eV of HgGa 2 S 4 , and 2.0 eV of HgIn 2 S 4 . , Meanwhile, a trend of band gap lessening along with a charge number increase of the third main group element (B < Al < Ga < In) can also be observed. Compared with commercial ZnGeP 2 (2.0 eV) and AGS (2.65 eV), HBS possesses a larger band gap, which is a critical factor for improving the LDT of crystals and further ensures their application for high-power IR laser output.…”

Section: Resultsmentioning

confidence: 99%

HgB₂S₄: A d¹⁰ Metal Thioborate with Giant Birefringence and Wide Band Gap

et al. 2023

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Birefringent crystals are important optical devices in various advanced optical systems because they can create and control polarized light. In this work, the capability of planar [B 3 S 6 ] to produce large birefringence was theoretically studied for the first time. Moreover, the first d 10 metal thioborate HgB 2 S 4 (HBS) has been synthesized successfully, which was constructed by the π-conjugated [B 3 S 6 ] and [HgS 2 ] units. Notably, HBS shows great potential to be an infrared birefringent material due to its large birefringence, Δn = 0.52 @ 1064 nm (∼4.3 × α-BaB 2 O 4 and ∼10.4 × AgGaS 2 @ 1064 nm), wide band gap of 3.36 eV, and wide transparent window (∼0.37−25 μm). To the best of our knowledge, both the birefringence and the band gap of HBS are the largest among mercury sulfides. Structure-performance analyses reveal that the π-conjugated [B 3 S 6 ] units are the main birefringence contributor and could be regarded as a good unit for designing IR birefringent materials. This work will provide direct guidance to design high performance birefringent crystals in the future.

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Section: Resultsmentioning

confidence: 99%

HgB₂S₄: A d¹⁰ Metal Thioborate with Giant Birefringence and Wide Band Gap

et al. 2023

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“…Thermal conductivity (κ e ) consists of two components: the lattice and the electronic thermal component, which includes the impact of electrons and holes within the material. The mathematical formula κ = κ e + κ l [8][9][10] can be utilized to demonstrate this claim. Figure 16 depicts plots of κ e for Rb 2 SeX 6 (X Cl,Br) under hydrostatic pressure and how they increase with temperature (in the range 150-1300 K).…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

“…The code maintains a constant relaxation time (τ) of 10 electrical and thermal conductivities, Seebeck coefficient, power factor, and figure of merit. Charge carrier mobility and density determine a material's electrical conductivity (σ) [8,9]. The electrical conductivity of Rb 2 SeCl 6 /Br 6 was studied at hydrostatic pressure values of 0-8 GPa.…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

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Effect of hydrostatic pressure on opto-electronic, elastic and thermoelectric properties of the double perovskites Rb<sub>2</sub>SeX<sub>6</sub>(X=Cl,Br): a DFT study

Yahaya,

Yahya,

Rahmon

2024

Afr. Sci. Rep.

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Double perovskites find applications across a diverse range of situations and varying pressure conditions. In this work, Quantum ESPRESSO code with a plane wave basis set was used to study the opto-electronic, elastic, and thermoelectric properties of Rb2SeX6 (X=Cl, Br) double perovskites under hydrostatic pressure (0 - 8 GPa). Perdew-Burke-Ernzerhof for Solids (PBESol) with generalized gradient approximation (GGA) was used as exchange-correlation functional. The band gap values of the materials decrease under hydrostatic pressure. Rb2SeCl6 has a band gap value of 2.44 eV at 0 GPa, 2.21 eV at 2 GPa. Above 2 GPa, the material has a metallic nature. Rb2SeBr6 has a band gap value of 1.56 eV at 0 GPa, but has a metallic nature under hydrostatic pressure (2 GPa to 8 GPa). The optical properties results indicate that the materials exhibit maximum absorption, high reflectivity, low optical loss in the visible and ultraviolet regions, good optical conductivity, and a refractive index suitable for use in opto-electronic applications. The materials are confirmed to be mechanically stable under all the hydrostatic pressure values studied. Electrical conductivity, thermal conductivity, and Seebeck coefficient (S ) values of the studied materials increase with an increase in hydrostatic pressure and temperature. The maximum value of S for Rb2SeBr6 is 0.248 x 103 (m V/k), while for Rb2SeCl6, maximum S = 0.175 x 103 (m V/k). The positive values of S suggest that the predominant charge carriers of Rb2SeCl6/Br6 are holes. Also, Rb2SeBr6 has a figure of merit (ZT) value of 3.44, while for Rb2SeCl6, ZT = 1.07. Since the values of ZT are greater than unity, the two double perovskite materials have good ZT values for thermoelectric device engineering. The results also suggest that Rb2SeBr6 is a better thermoelectric material than Rb2SeCl6.

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Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory

Adewale,

Yahaya,

Agbolade

et al. 2024

Chemical Physics Impact

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Systemically study of optoelectronic and transport properties of chalcopyrite HgAl2X4 (X= S, Se) compounds for solar cell device applications

Cited by 7 publications

References 54 publications

HgB₂S₄: A d¹⁰ Metal Thioborate with Giant Birefringence and Wide Band Gap

HgB₂S₄: A d¹⁰ Metal Thioborate with Giant Birefringence and Wide Band Gap

Effect of hydrostatic pressure on opto-electronic, elastic and thermoelectric properties of the double perovskites Rb<sub>2</sub>SeX<sub>6</sub>(X=Cl,Br): a DFT study

Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory

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Systemically study of optoelectronic and transport properties of chalcopyrite HgAl2X4 (X= S, Se) compounds for solar cell device applications

Cited by 7 publications

References 54 publications

HgB2S4: A d10 Metal Thioborate with Giant Birefringence and Wide Band Gap

HgB2S4: A d10 Metal Thioborate with Giant Birefringence and Wide Band Gap

Effect of hydrostatic pressure on opto-electronic, elastic and thermoelectric properties of the double perovskites Rb<sub>2</sub>SeX<sub>6</sub>(X=Cl,Br): a DFT study

Optoelectronic and mechanical properties of gallium arsenide alloys: Based on density functional theory

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HgB₂S₄: A d¹⁰ Metal Thioborate with Giant Birefringence and Wide Band Gap

HgB₂S₄: A d¹⁰ Metal Thioborate with Giant Birefringence and Wide Band Gap