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

Abstract

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.

Mercurial possibilities: determining site distributions in Cu2HgSnS4 using 63/65Cu, 119Sn, and 199Hg solid-state NMR spectroscopy

“…[1][2][3][4] The power conversion efficiency of Cu 2 ZnSnS 4 is relatively high (9%), but much remains to be done before it can rival conventional materials such as Si (420%). It has become very popular to suggest new photovoltaic materials through first-principles calculations and machine learning algorithms; 5,6 such prognostications are facile to make but hardly ever tested through experiment. Among various strategies to increase the efficiency, substitution of Zn in Cu 2 ZnSnS 4 with Cd and Hg has been proposed, [7][8][9][10][11][12] even though this entails new risks of toxicity that will eventually need to be mitigated.…”

Discovering the desirable physical properties of arsenic compounds AB2As2 and their alloys: a theoretical study

“…It is known that C 11 and C 33 reflect the resistance to the deformation of the crystal along the [1 0 0] and [0 0 1] directions, respectively. 42,43 The results imply that there is a strong resistance to the compression along with the a ( C 11 ) or c ( C 33 ) axis. 44,45…”

“…reflect the resistance to the deformation of the crystal along the [1 0 0] and [0 0 1] directions, respectively. 42,43 The results imply that there is a strong resistance to the compression along with the a (C 11 ) or c (C 33 ) axis. 44,45 It is observed from To our knowledge, there is no experimental optical band gap for the compound AB 2 As 2 in the literature.…”

Unraveling the Factors Affecting the Mechanical Properties of Halide Perovskites from First-Principles Calculations

“…As the chemical components of different phases are the same, we consider the average Pb−I bond length to explain the trend in the principal elastic constants (i.e., C 11 , C 22 , and C 33 ). C 11 , C 22 , and C 33 reflect the resistance to the deformation of the crystal along x, y, and z directions, 22,59 respectively. As shown in Figure 2b, for the cubic phase, the lattice constants of Thus, it can be found that for the cubic and tetragonal phases, the principal elastic constants of the crystal follow an opposite trend to their lattice constants.…”