Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties

Hasan, Sahib; Adhikari, Puja; Baral, Khagendra; Ching, W. Y.

doi:10.1063/5.0013345

Cited by 13 publications

(16 citation statements)

References 124 publications

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“…[ 15 ] This value is slightly higher than the calculated bulk modulus of Cu 2 Te K 0 = 22.9 GPa. [ 16 ] We observed no further phase transitions; at room temperature α‐Ag 18 Cu 3 Te 11 Cl 3 maintains the same structure up to ≈8 GPa.…”

Section: Resultsmentioning

confidence: 75%

A Switchable One‐Compound Diode

et al. 2022

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A diode requires the combination of p‐ and n‐type semiconductors or at least the defined formation of such areas within a given compound. This is a prerequisite for any IT application, energy conversion technology, and electronic semiconductor devices. Since the discovery of the pnp‐switchable compound Ag10Te4Br3 in 2009, it is in principle possible to fabricate a diode from a single material without adjusting the semiconduction type by a defined doping level. Often a structural phase transition accompanied by a dynamic change of charge carriers or a charge density wave within certain substructures are responsible for this effect. Unfortunately, the high pnp‐switching temperature between 364 and 580 K hinders the application of this phenomenon in convenient devices. This effect is far removed from a suitable operation temperature at ambient conditions. Ag18Cu3Te11Cl3 is a room temperature pnp‐switching material and the first single‐material position‐independent diode. It shows the highest ever reported Seebeck coefficient drop that takes place within a few Kelvin. Combined with its low thermal conductivity, it offers great application potential within an accessible and applicable temperature window. Ag18Cu3Te11Cl3 and pnp‐switching materials have the potential for applications and processes where diodes, transistors, or any defined charge separation with junction formation are utilized.

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Section: Resultsmentioning

confidence: 75%

A Switchable One‐Compound Diode

et al. 2022

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“…The γ is a measure of anharmonicity of lattice vibrations, which is usually determined by the chemical bonds and atomic masses of the constituent elements in a crystal . In our case, upon replacement of Cu by Ag, the weaker bonding of Ag–Te bonds compared to Cu–Te bonds and the heavier Ag atoms than Cu atoms tend to generate larger anharmonicity and thus lower κ L . In addition, it can be observed that κ L of AgInTe 2 is indeed much lower than that of CuInTe 2 , which can be ascribed to the stronger phonon scattering.…”

Section: Results and Discussionmentioning

confidence: 95%

Tetrahedral Distortion and Thermoelectric Performance of the Ag-Substituted CuInTe₂ Chalcopyrite Compound

Wang

Xue

et al. 2020

ACS Appl. Energy Mater.

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It is known that the electronic transport and heat conduction of thermoelectric materials are very sensitive to structural changes. In this article, the effect of Ag substitution on the crystal structure and hence thermoelectric properties of Cu 1−x Ag x InTe 2 (x = 0, 0.05, 0.15, 0.25, 0.50, 0.75, and 1.00) solid solutions are investigated. The structural analysis shows that with the increasing Ag content, the lattice strain changes from tensile stress to compressive stress, and the tetrahedral distortion first relieves and then aggravates, which influences not only electronic but also thermal transport properties. The replacement of Cu by Ag results in the reduction of carrier concentration and lattice thermal conductivity. Although the enhancement in zT values of Cu 1−x Ag x InTe 2 samples mainly originates from the significantly reduced lattice thermal conductivity, the improved electronic transport properties due to Ag substitution also play an important role. As a result, a maximum zT value of ∼1.36 is achieved for Cu 0.75 Ag 0.25 InTe 2 at 823 K, which is a 92% improvement compared with the value of pristine CuInTe 2 . Our study provides a primary view of the relationship between the structure and thermoelectric performance, which is beneficial to the optimization of thermoelectric properties.

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“…The VASP optimized structures for all crystals were used as input to calculate the electronic structure, interatomic bonding, and optical properties using the OLCAO method with different choice of basis size for each atom in the database 45 . The use of localized atomic orbitals in the basis expansion in contrast to the plane-wave expansion is particularly effective for calculating the electronic structure and interatomic bonding for both crystalline 48 – 52 and non-crystalline materials 53 , 54 especially those with complex structures typical in the biomolecular systems 55 , 56 . In the OLCAO calculation, a sufficient number of k-points mesh were used for band structure and density of states (DOS) calculations based on the size of crystal.…”

Section: Methodsmentioning

confidence: 99%

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Hasan

Baral

et al. 2021

Sci Rep

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Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; $$\hbox {x} = 1$$ x = 1 , 2, 3; $$\hbox {y} = 0$$ y = 0 , 1, 2, 5; $$\hbox {z} = 0$$ z = 0 , 1, 2 and $$\hbox {n} = 3$$ n = 3 , 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.

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Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties

Cited by 13 publications

References 124 publications

A Switchable One‐Compound Diode

A Switchable One‐Compound Diode

Tetrahedral Distortion and Thermoelectric Performance of the Ag-Substituted CuInTe₂ Chalcopyrite Compound

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

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Conspicuous interatomic bonding in chalcogenide crystals and implications on electronic, optical, and elastic properties

Cited by 13 publications

References 124 publications

A Switchable One‐Compound Diode

A Switchable One‐Compound Diode

Tetrahedral Distortion and Thermoelectric Performance of the Ag-Substituted CuInTe2 Chalcopyrite Compound

Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

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Tetrahedral Distortion and Thermoelectric Performance of the Ag-Substituted CuInTe₂ Chalcopyrite Compound