Correlation between ionic charge and the mechanical properties of complex structured solids

Abstract

An empirical relationship previously introduced by the authors, relating the ground state properties such as bulk modulus and cohesive energy of rock-salt and zinc blende structured solids to the product of their ionic charges, is shown to be applicable with minor modifications to the more complex class of ternary chalcopyrite semiconductors. The bulk moduli of A I B III C VI 2 and A II B IV C V 2 chalcopyrite semiconductors exhibit a linear relationship when plotted on a log-log scale against the nearest neighbour distance d ( Å), but fall on two straight lines according to the product of the ionic charge of the compounds.On the basis of this result a simple bulk modulus-microhardness relationship is proposed and used to estimate the microhardness of these semiconductors.We have applied the proposed relation to A I B III C VI 2 and A II B IV C V 2 chalcopyrite semiconductors and found a better agreement with experimental data than the values found by earlier researchers. The results for bulk modulus differ from the experimental ones by 0% (CuAlS 2 ), 0% (CuGaSe 2 ), 2% (CuGaS 2 ), 4.8% (CuInSe 2 ), 6% (AgGaS 2 ), 6.2% (CdSiP 2 ) and 0% (CdGeAs 2 ).

Correlation between ionic charge and the optical properties of zinc blende and complex crystal structured solids

“…The ionic charge of any compound depends on the valence electrons, and changes when a metal forms a compound. In the previous work, [15][16][17][18][19][20], we proposed simple expressions for the electronic, optical and mechanical properties such as heteropolar energy gaps (E c ), average energy gaps (E g ), crystal ionicity (f i ), dielectric constant (ε ∞ ), electronic susceptibility (χ), cohesive energy (E coh ), bulk modulus (B) and microhardness (H) of rocksalt, zinc blende and chalcopyrite structured solids in terms of the product of ionic charges of cation and anion by the following relations:…”

“…A detailed study for ionic charges of chalcopyrite has been presented in previous works [16,18]. It is obvious that the valence structures of the compounds can be written as A + B 3+ C 2 2-(A = Cu, Ag; B = Al, Ga, In; C = S, Se, Te) and A 2+ B…”

“…Recently, the author [15][16][17][18][19][20] have been evaluated the structural, electronic, mechanical and ground state properties of binary and ternary crystals with the help of ionic charge theory of solids. This is due to the fact that the ionic charge depends on the number of valence electrons, which changes when a metal forms a compound.…”

The role of acoustic phonon anharmonicity in determining thermal conductivity of CdSiP2 and AgGaS2: First principles calculations

“…5 Ternary chalcopyrite compounds have larger energy gaps and lower melting points than binary zinc-blende structural materials, which are valuable in the study of material synthesis and device fabrication. 6 Many theoretical and experimental works have helped to explain the electronic and optical properties of these compounds. 4,[7][8][9][10] Thermal conductivity is a particularly important physical property of ternary chalcopyrite single-crystal materials that influences crystal growth and is crucial for the application of ternary chalcopyrite in lasers and optical devices.…”

Correlation between ionic charge and the lattice constant of cubic perovskite solids

“…Recently, the present authors [15][16][17][18][19] have been evaluated the electronic, mechanical and optical properties of binary and complex crystals with the help of ionic charge theory of solids. This is due to the fact that the ionic charge depends on the number of valence electrons, which changes when a metal forms a compound.…”