Abstract
Chalcogenide crystals are a unique class of materials very different from semiconductors or metallic alloys. They also have many practical applications, especially in relation to their optical properties. However, the fundamental understanding of their electronic structure and physical properties is rather scattered and incomplete. We present a detailed study using first-principles calculations on the electronic structure, interatomic bonding, and optical and mechanical properties for 32 chalcogenide crystals. They consist of 22 binary (AnBm) and 10 ternary (AnA′Bm) crystals with A = Ag, As, Cu, Ge, Sb, Sn, Cd, Zn; A′ = In, Ge, Sn; and B = S, Se, Te with n = 1, 2, 4 and m = 1, 2, 3, 4, 9. We use the novel concept of total bond order density as a single quantum mechanical metric to characterize the internal cohesion of these crystals and correlate them with the calculated properties, especially the mechanical properties. Based on this large database, we are able to identify some new and conspicuous observations to reach some useful conclusions related to the chemical composition of the chalcogenide compounds and their complex interatomic interactions. Specific examples from crystals and their unique properties in relation to the elements A and A′ and chalcogenide element B (S, Se, and Te) are discussed and highlighted. Finally, generalization of the observed trends and empirical rules can be extended to much larger classes of ternary and quaternary chalcogenide crystals and glasses so far unexplored.
Highlights
The term “chalcogenide” originates from the Greek word “chalcos.” Chalcogenides are materials containing mostly one chalcogen element (e.g., S, Se, or Te) and one or more metallic ions from group IVA and VA elements
In contrast to the electronic structure, we found that studies on mechanical properties of chalcogenide crystals and glasses are quite limited despite their importance in device performance
The 22 binary (AnBm) and 10 ternary (AnA′Bm) chalcogenide crystals are listed in Table I in specific order divided into eight groups based on the leading element A and alternatively highlighted with gray and white colors
Summary
The term “chalcogenide” originates from the Greek word “chalcos.” Chalcogenides are materials containing mostly one chalcogen element (e.g., S, Se, or Te) and one or more metallic ions from group IVA and VA elements. The three chalcogen elements S, Se, and Te in the solid form have poor thermal stability.2–8 This prompted researchers to mix them with other metallic elements in addition to group IVA and VA elements in search of binary and multicomponent chalcogenides with special properties. A and A′ are elements from group IB (Cu, Ag), IIB (Cd, Zn), IVA (Ge, Sn), IIIA (In), or VA (As, Sb), and B is the chalcogenide element from group VIA (S, Se, Te) It is the formation of various possible chemical bonds between A, A′, and B that makes chalcogenides a special class of materials with diverse structures and properties. The A and A′ elements can be extended to include other metals and form quaternary mixtures, and some of them form twodimensional (2D) layered structures They have many applications such as in transistors, solar cells, and photodetectors.. Most existing research studies are limited to one or a few chalcogenide crystals or glasses
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