Band gap control via tuning of inversion degree in CdIn${}_2$S${}_4$ spinel

Abstract

Based on theoretical arguments we propose a possible route for controlling the band-gap in the promising photovoltaic material CdIn${}_2$S${}_4$. Our \textit{ab initio} calculations show that the experimental degree of inversion in this spinel (fraction of tetrahedral sites occupied by In) corresponds approximately to the equilibrium value given by the minimum of the theoretical inversion free energy at a typical synthesis temperature. Modification of this temperature, or of the cooling rate after synthesis, is then expected to change the inversion degree, which in turn sensitively tunes the electronic band-gap of the solid, as shown here by accurate screened hybrid functional calculations.

In press in Applied Physics Letters (2012); 4 pages, 2 figures, 1 table

References in corpus (2)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces

Cited by in corpus (5)

• First-principles study of the inversion thermodynamics and electronic structure of Fe$M_2{X}_4$ (thio)spinels ($M=$ Cr, Mn, Co, Ni; $X=$ O, S)
• Influence of inversion on Mg mobility and electrochemistry in spinels
• $Ab-initio$ investigation of the thermodynamics of cation distribution and the electronic and magnetic structures in the LiMn${}_2$O${}_4$ spinel
• First-principles calculations of the electronic, optical and elastic properties of CdIn2S4 spinel at the ambient and elevated pressure
• First-principles investigations into the thermodynamics of cation disorder and it's impact on electronic structure and magnetic properties of spinel $Co{\left(C{r}_{1-x}M{n}_x\right)}_2{O}_4$