Electronic, elastic, linear and nonlinear optical properties of beryllium based chalcopyrite BeMN2 (M = C, Si): An ab-initio study

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

“…The detailed crystal cell parameters obtained from the optimization of MCN 2 (M = Be, Mg, Ca, Sr, Ba) compounds are shown in Table . From the table, the optimized cell parameters obtained in this article are basically consistent with the research results of others, ,− indicating the rationality of the calculation results in this article and laying the foundation for subsequent discussions.…”

“…BaSiN 2 belongs to the ternary compound with the general chemical formula II–IV–N 2 . The II–IV–N 2 system has a wide band gap and excellent optical performance and is widely used in many optical systems such as solar cells, detectors, nonlinear optical devices, and so on. − From the perspective of the chemical general formula, the II–IV–N 2 system is a widely used ternary analogue of III–V semiconductors, where II and IV elements replace III elements. Compared with compounds in the III–V system, compounds in the II–IV–N 2 system have more substitution sites, broad design ideas, and wider adjustability.…”

Synthesis and Characterization of Novel Nanoparticles of Lithium Aluminum Iodate LiAl(IO3)4, and DFT Calculations of the Crystal Structure and Physical Properties

“…The dispersion curves of the complex refractive index n = n + ik, along the main crystallographic directions, are depicted in Figure 9b and show a strong anisotropy between the optical components that are parallel and perpendicular to the [010] direction, in the plane (010) and the direction perpendicular to it [010]. This implies that LiAl(IO 3 ) 4 is a birefringent material, one of the most desirable features for active NLO materials [58,59]. Based on the difference between the refractive indices n 100 and n 010 (2.47 (2.26) and 2.22 (2.05) without/with scissor, respectively), the birefringence index of LiAl(IO 3 ) 4, is D n = 0.21.…”

A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN2(A = Li, Na) for green technology

“…28 The dispersion curves of refractive index have proven the BeSiN 2 and BeCN 2 ternary compounds to possess extraordinary optical response. 29 High Seebeck coefficient is seen in n-type tinsubstituted Cu 1−x Sn x FeS 2 in comparison with p-type chalcopyrite. 30 The computed data for CuPN 2 with bandgap of 2.135 eV and HPN 2 with 2.4 eV bandgap shows admirable performance in terms of optical and thermoelectric attributes.…”