Electronic, optical and elastic properties of CuXS<sub>2</sub> (X=Al, Ga, In) and AgGaS<sub>2</sub> semiconductors from first‐principles calculations

Brik, M.G.

doi:10.1002/pssc.201084061

Cited by 14 publications

(5 citation statements)

References 11 publications

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“…It requires six strains to obtain them are summarized in Table 2. Our calculated results at zero pressure were very close to the theoretical data 29 , which shows that the elastic constants calculated by LDA are reliable in this paper. As a tetragonal structure 30 , the mechanical stability criteria are given by C 11 >0, C 33 >0, C 44 >0, C 66 >0, (C 11 -C 12 )>0, (C 11 + C 33 -2C 13 )>0, and [2(C 11 +C 12 )+ C 33 +4 C 13 ]>0.…”

Section: Elastic Constants and Mechanical Propertiessupporting

confidence: 87%

Effects of pressure on structural, mechanical, and electronic properties of chalcopyrite compound CuAlS2

Geng¹,

Wu²

2023

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First-principles method is performed to investigate the structural, electronic, elastic and mechanical characteristics of the tetragonal CuAlS2 in the pressure range from 0 to 10 GPa. The results indicated that both the lattice constant and cell volume decrease with the increase of pressure, which are matched well with available previous values. The pressure has a more significant influence on the c direction than the a and b direction. The obtained elastic constants reveal the tetragonal CuAlS2 is mechanically stable between 0 and 10 GPa. The bulk, shear, and Young’s modulus are evaluated by Voigt-Reuss-Hill approximation. All these elastic moduli exhibit a monotonic feature as a function of pressure. The Poisson’s ratio, Pugh’s criterion, and Cauchy pressure indicate that ternary chalcopyrite semiconductor CuAlS2 is ductile against pressure. Meanwhile, the analysis of the electronic structures reveals that the states near the valence band top are derived from Cu 3d and S 3p orbitals, and the lowest conduction band is composed of Al 3p and S 3p orbitals. We expect that the findings predicted the physical properties of this compound will promote future experimental studies on CuAlS2.

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Section: Elastic Constants and Mechanical Propertiessupporting

confidence: 87%

Effects of pressure on structural, mechanical, and electronic properties of chalcopyrite compound CuAlS2

Geng¹,

Wu²

2023

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“…Various chalcopyrite crystals were studied theoretically by us in the past. [70][71][72][73][74][75][76][77] Two representatives of this class of compounds were considered in the present paper: CuGaS 2 and CuInS 2 . In the chosen CuGaS 2 and CuInS 2 crystals each metal cation is four-fold coordinated by the sulfur anions; each sulfur anion is also four-fold coordinated by the metal cations [by two copper and two gallium (indium) ions].…”

Section: First-principles Calculations Of Physical Pressure Effects O...mentioning

confidence: 99%

Experimental and first-principles studies of high-pressure effects on the structural, electronic, and optical properties of semiconductors and lanthanide doped solids

Brik

Mahlik

Jankowski

et al. 2017

Jpn. J. Appl. Phys.

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In this paper we present a broad overview of our recent experimental and theoretical results obtained for different types of materials: CdTe and CuGa1−xInxS2 chalcopyrite semiconductors, GaN/AlN wide band gap semiconductor quantum wells, and lanthanide-doped dielectric materials. The analysis of pressure-induced phase transitions, variations of the band gaps, refractive index and the pressure dependence of optical properties of these materials is discussed. The presented results show that the high pressure technique is a very useful tool for scientific research and development of of light-emitting technologies. It allows for identification of radiative recombination mechanisms in solid-state light emitters. In polar III–nitride semiconductors, ab initio calculations revealed that the pressure-induced change of the band gap plays minor role, whereas the built-in electric field in heterostructures increases with pressure thus affecting their basic physical properties, i.e., producing a large red-shift of the photoluminescence and lowering the quantum efficiency due to the quantum confined Stark effect. For wide (>4 nm) quantum wells, the reduction of the band-to-band emission efficiency leads to deep defect dominant emission which is almost pressure independent. The observed behavior proves that pressure investigations combined with ab initio calculations can identify the nature of the optical transitions and the main physical factors affecting the radiative efficiency in polar quantum well systems. Furthermore, high pressure studies of the emission and excitation spectra of Y2O2S doped with Tb3+ and Eu3+ allowed estimating the energies of the ground states of all divalent and trivalent lanthanide ions in respect to the valence and conduction band edges of the Y2O2S host. Band gap energy and difference between energies of the ground states of lanthanide ions and band edges have been calculated as a function of pressure. It is shown that pressure causes an increase of the energy of localized states related to the lanthanide ions with respect to the valence band, and an increase of the band gap energy.

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“…11-13 All phases of Cu x S have been identified as p-type semiconducting materials because of the copper vacancies within the lattice. [14][15][16][17][18][19] Also, the CuAlS 2 is a ptype compound and could not be type inverted through the formation of intrinsic defects. 20 It is known that the CuAlS 2 , Cu x S compounds are a direct band gap semiconductor, therefore n = 0.5.…”

Section: Optical Studymentioning

confidence: 99%

STRUCTURAL AND OPTICAL CHARACTERIZATION OF NANOCRYSTALLINE CuAlS₂ CHALCOPYRITE SYNTHESIZED BY POLYOL METHOD IN AUTOCLAVE

Vahidshad

zad

Ghasemzadeh

et al. 2012

Int. J. Mod. Phys. B

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Chalcopyrite CuAlS 2 nanoparticles were synthesized with polyol method. The solvothermal with autoclave nanoparticles synthesized are investigated. The amount and temperature of reducer, the solvent of salts could be important parameters that were studied. The nanoparticles were synthesized with CuCl, AlCl 3 and thiourea (SC(NH 2 ) 2 ) as precursors, diethylene glycol ((CH 2 CH 2 OH) 2 O) and polyethylene glycol 600 (HO(C 2 H 4 O)nH) as solvent and capping agent respectively, and ammonia (NH 4 OH) as reducing agent. The parameters of synthesis were studied by X-Ray diffraction (XRD) for analysis of structure, scanning electron microscope (SEM) for morphology and by ultraviolet-visible (UV-VIS) spectrophotometer for analysis of light structure. The possible formation mechanism is also discussed.

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Electronic, optical and elastic properties of CuXS₂ (X=Al, Ga, In) and AgGaS₂ semiconductors from first‐principles calculations

Cited by 14 publications

References 11 publications

Effects of pressure on structural, mechanical, and electronic properties of chalcopyrite compound CuAlS2

Effects of pressure on structural, mechanical, and electronic properties of chalcopyrite compound CuAlS2

Experimental and first-principles studies of high-pressure effects on the structural, electronic, and optical properties of semiconductors and lanthanide doped solids

STRUCTURAL AND OPTICAL CHARACTERIZATION OF NANOCRYSTALLINE CuAlS₂ CHALCOPYRITE SYNTHESIZED BY POLYOL METHOD IN AUTOCLAVE

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Electronic, optical and elastic properties of CuXS2 (X=Al, Ga, In) and AgGaS2 semiconductors from first‐principles calculations

Cited by 14 publications

References 11 publications

Effects of pressure on structural, mechanical, and electronic properties of chalcopyrite compound CuAlS2

Effects of pressure on structural, mechanical, and electronic properties of chalcopyrite compound CuAlS2

Experimental and first-principles studies of high-pressure effects on the structural, electronic, and optical properties of semiconductors and lanthanide doped solids

STRUCTURAL AND OPTICAL CHARACTERIZATION OF NANOCRYSTALLINE CuAlS2 CHALCOPYRITE SYNTHESIZED BY POLYOL METHOD IN AUTOCLAVE

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Electronic, optical and elastic properties of CuXS₂ (X=Al, Ga, In) and AgGaS₂ semiconductors from first‐principles calculations

STRUCTURAL AND OPTICAL CHARACTERIZATION OF NANOCRYSTALLINE CuAlS₂ CHALCOPYRITE SYNTHESIZED BY POLYOL METHOD IN AUTOCLAVE