Structural, electronic, elastic and lattice dynamical properties of CdIn₂Te₄ under pressure from first principle

Abstract

The first-principle calculations have been performed to study the pressure-induced effects on the structural, electronic, elastic and lattice dynamical properties of defect chalcopyrite CdIn2Te4. The optimized structural parameters are well consistent with the available experimental and theoretical data. The evolutions of energy gaps, elastic constants, elastic moduli, phonon dispersion spectra, and Raman scattering spectra, as well as zone-center phonon frequencies with pressure have been investigated in detail. Our results show that CdIn2Te4 has a direct bandgap and energy gaps decrease nonlinearly with pressure. A pressure-induced transition from brittle fracture to plastic flow exists, and DC-CdIn2Te4 is elastic anisotropy. Most Raman-active phonon frequencies have positive pressure dependence, the exception is for the E2 and B3 modes.

First-Principles Study of ZnIn2Te4 and HgIn2Te4 Defect-Chalcopyrite Semiconductors Under Different Pressures: Electronic, Elastic, And Optical Properties

“…Defect-chalcopyrites (DCs) are special type of semiconductors of A II B2 III C4 VI family, which have an ordered vacancy compounds (OCV) structure. They have potential applications in the areas of solar cells, optoelectronics, linear and nonlinear optical devices [1][2][3][4][5][6][7][8][9]. As a result, much emphasis has been placed on the experimental synthesis and structural characterization of these materials.…”

“…Experimentally, the Bridgman and chemical vapor transport (CVT) methods have been used to investigate their properties, which are observed by X-ray diffraction and Raman scattering [10][11][12][13][14][15][16][17]. Whereas theoretically, the density functional theory (DFT) has been used by different workers [2][3][4][5][18][19][20]. Recently, the authors have also used the first-principle calculations to investigate the different linear properties of LiGaS2, LiGaSe2, ZnGeN2 semiconductors [21,22], and functionalized graphene semiconductors [23].…”

Investigation of electrical properties of $$\hbox {In/ZnIn}_{2} \hbox {Te}_{4}/\hbox {n-Si/Ag}~\hbox {diode}$$ In/ZnIn 2 Te 4 / n-Si/Ag

“…In recent years, many studies have reported growing interest in this group of compounds due to their potential device applications. In the literature, there are several studies on material characteristics of CuInTe 2 , AgInTe 2 , CdIn 2 Te 4 , HgIn 2 Te 4 and also ZnIn 2 Te 4 [20][21][22][23][24][25][26]. However, this type of investigation would primarily require a rigorous study of Si-based heterojunction.…”