<I>Ab Initio</I> Calculations of the Structural, Electronic and Elastic Properties of the <I>MZ</I>N<SUB>2</SUB> (<I>M</I> = Be, Mg; <I>Z</I> = C, Si) Chalcopyrite Semiconductors

Abstract

Four ternary semiconductors with the chalcopyrite structure (BeCN 2 , BeSiN 2 , MgCN 2 , and MgSiN 2 ) were studied using the first principles methods. The structural, electronic, optical and elastic properties were calculated. All these materials were found to be the indirect band gap semiconductors, with the calculated band gaps in the range from 3.46 eV to 3.88 eV. Comparison of the degree of covalency/ionicity of the chemical bonds in these compounds was performed. Anisotropy of the optical properties of these tetragonal crystals was demonstrated by calculating the real and imaginary parts of the dielectric function ε. Anisotropy of the elastic properties of these materials was analyzed by plotting the three-dimensional dependences of the Young moduli and their twodimensional cross-sections. It was also shown (at least, qualitatively) that there exists a correlation between the optical and elastic anisotropy: the most optically anisotropic MgSiN 2 is also most elastically anisotropic material in the considered group. High hardness (bulk moduli up to 300 GPa) together with large band gaps may lead to new potential applications of these compounds.

First-Principles Study of Potential Transparent Conductive Materials in MXN2 (M = Be, Mg, Ca, Sr, Ba; X = C, Si) Compounds

“…The detailed band gap values for each structure are given in Table . From Table , the calculated band gap values are basically consistent with the research results of others, ,− which also indicates the rationality of the electronic property calculation in this study. It can also be found that for MCN 2 (M = Be, Mg, Ca, Sr, Ba) compounds, the band gap value decreases with the increase of the metal atomic number.…”

“…This article also provides the cell parameters of the optimized MSiN 2 (M = Be, Mg, Ca, Sr, Ba) structure. The calculation results are shown in Table , and the calculated cell parameters are in good agreement with the research results of others. ,− …”

Experimental and first-principles studies of high-pressure effects on the structural, electronic, and optical properties of semiconductors and lanthanide doped solids

“…Various chalcopyrite crystals were studied theoretically by us in the past. [70][71][72][73][74][75][76][77] Two representatives of this class of compounds were considered in the present paper: CuGaS 2 and CuInS 2 . In the chosen CuGaS 2 and CuInS 2 crystals each metal cation is four-fold coordinated by the sulfur anions; each sulfur anion is also four-fold coordinated by the metal cations [by two copper and two gallium (indium) ions].…”

Ab Initio Modeling of CuGa1−xInxS2, CuGaS2(1−x)Se2x and Ag1−xCuxGaS2 Chalcopyrite Solid Solutions for Photovoltaic Applications

“…Previous studies are either based on pure chalcopyritic compounds [22][23][24][25][26][27][28] or treat solid solutions for a select few possible elemental compositions [29]. Anyway, a comprehensive analysis of chalcopyritic solid solutions to our knowledge was not yet performed and certain data points are lacking.…”