The tight-binding method of modelling materials lies between the very accurate, very expensive, ab initio methods and the fast but limited empirical methods. When compared with ab initio methods, tight-binding is typically two to three orders of magnitude faster, but suffers from a reduction in transferability due to the approximations made; when compared with empirical methods, tight-binding is two to three orders of magnitude slower, but the quantum mechanical nature of bonding is retained, ensuring that the angular nature of bonding is correctly described far from equilibrium structures. Tight-binding is therefore useful for the large number of situations in which quantum mechanical effects are significant, but the system size makes ab initio calculations impractical. In this paper we review the theoretical basis of the tight-binding method, and the range of approaches used to exactly or approximately solve the tight-binding equations. We then consider a representative selection of the huge number of systems which have been studied using tight-binding, identifying the physical characteristics that favour a particular tight-binding method, with examples drawn from metallic, semiconducting and ionic systems. Looking beyond standard tight-binding methods we then review the work which has been done to improve the accuracy and transferability of tight-binding, and moving in the opposite direction we consider the relationship between tight-binding and empirical models.

https://iopscience.iop.org/article/10.1088/0034-4885/60/12/001/pdf

Tight-binding modelling of materials

Photoluminescence and electric spectroscopy of dislocation-induced electronic levels in semi-insulated CdTe and CdZnTe

Zn3P2—a new material for optoelectronic devices

The simplifications of the Zn 3 P 2 -type crystal structure having tetragonal symmetry D 15 4h have been analysed After description of the real unit cell the following simplifications are proposed: tetragonal symmetry (ideal and D 17 4h ), cubic symmetry and the correct molecular ratio (approximations O 9 h  T 7 h and O 4 h ) and finally the zincblende and antifluorite approximations In the second part we present the results of energy band calculations for fully symmetric Zn 3 P 2 and for all the simplifications The symmetry of bands is also determined for the full crystal structure and for the ideal approximation In the calculations the nonlocal empirical pseudopotential method has been used

Energy band structure of Zn3P2-Type semiconductors : Analysis of the crystal structure simplifications and energy band calculations

Application of copper thiocyanate for high open‐circuit voltages of CdTe solar cells

On obtient des polycristaux a larges grains par transport de vapeur en tube ferme et on mesure la conductivite electrique en continu des echantillons bruts et recuits

Electrical conductivity of Zn3P2

Tight-binding model for Zn3P2 valence bands

Persistent photoeffects have been investigated in indium doped Cd1−xMnxTe of manganese content x = 0.07, by means of photoconductivity transient measurements. The transients exhibit two exponential behaviors which have been attributed to the two step photoionization process of the DX center. One of them has been attributed to the ionization of the two-electron ground state of the DX center to an intermediate one – the electron state and the other one – to the photoionization of an electron from this state into the conduction band. It was found that the values of the optical ionization energy for the transitions were close to 0.84 eV for both processes. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

J. Szatkowski

Papers

Electrical conductivity of Zn3P2

Tight-binding model for Zn3P2 valence bands

Photoionization kinetics of the DX related center in In‐doped Cd1−xMnxTe

Electronic energy levels of an ideal vacancy in II3–V2 compounds

Universal tight-binding model for II V semiconducting compounds