Calculation of impurity energy levels of transition metal ions in inorganic crystals based on electronegativity

Abstract

The authors proposed a simple empirical method to quantitatively calculate the impurity energy levels of transition metal ions doped in different host inorganic crystals. Linear relationships were obtained between the impurity energy level and the reciprocal of the strength of chemical bonds between the impurity cations and anions of host crystals which was defined in terms of the basic atom and bond parameters such as electronegativity, bond length and the number of valence electrons. Based on these linear relationships, the authors calculated the impurity energy levels of transition metal ions in rutile TiO 2 , III-V and II-VI semiconductors and some perovskite oxides, which are in good agreement with the available experimental values. The quantitative relationships established in current work can serve as an effective tool to predict the impurity energy levels, which will provide guidance in tuning the functional properties of inorganic crystal materials.

Understanding and Controlling Anionic Electrochemical Activity in High-Capacity Oxides for Next Generation Li-Ion Batteries

“…To determine which mechanism happens in this work, several methods are used and discussed below. 45 proposed an effective way to explore the preferred doping site in polyanion materials. Their formula is shown as follow:…”

Rondorfite-type structure—XPS and UV–vis study

“…aluminum, iron, or presence of [Si 4 MgO 16 ] pentamer. Another possibility in color differences might be the electronegativity which also may influence on local disordering, the point defects density and their distribution [31][32][33].…”

“…might also be associated with electronegativity (EN) [31][32][33]. The EN concept assumed that the ion and material properties accurately depends on EN values of elements in different valence states by including the chemical environment of atoms (i.e.…”

Site Selectivity in Doped Layered and Spinel Cathode Materials for Li-Ion Batteries

“…Theoretically, atomistic simulation techniques and first-principles calculations have been applied to investigate doping behavior and site selectivity of cations in LiMPO 4 (M = Mn, Fe, Co, and Ni). 14 16 and covalent 17 crystals, which have been applied to calculate and predict various physical properties of crystal materials such as hardness, [17][18][19] bulk modulus, 20 band gap, 21 impurity energy levels 22 and charge transfer energies. 23 Particularly, for our ionic EN scale, the EN values of 82 elements with different oxidation states, coordination numbers and spin states were quantitatively scaled, by which the electron-attracting powers of ions in a particular chemical environment can be well reflected.…”