Earth-abundant nontoxic ternary calcium nitrides inverse perovskites for single-junction solar cells: Ab-initio simulations

In this paper, the elastic properties, chemical bonds, electronic properties, magnetic properties, and phonon spectra of CuNFe3 and CuNCo3 synthesized in the experiment are calculated by first principles. The results show they are ferromagnetic metal compounds with covalent and ionic bonds. CuNFe3 and CuNCo3 have large bulk modulus B, Young's modulus Y, and shear modulus G, which are 191.01 GPa, 202.33 GPa, 159.65 GPa, 247.01 GPa, 58.67 GPa and 95.26 GPa, respectively, which indicates that they have compressive solid resistance. The total magnetic moment of CuNFe3 is 6.96μB, and that of CuNCo3 is 4.17μB, which suggests that they have broad application prospects in magnetic storage, computer core, magnetic recording materials and other fields. 

First-principles calculations to investigate elastic properties, chemical bonds, electronic properties, magnetic properties, and phonon spectrum of CuNFe3 and CuNCo3.

Predicting the Structural, Elastic, Electronic, and Optical Properties of Anti-Perovskites X3sbp (X= Ca, Sr, Ba) Via First-Principles

In this study, the structure, elastic, electronic and optical properties of anti-perovskites X3SbP (X = Ca, Sr, Ba) are theoretically predicted by first-principles. The stability of X3SbP is confirmed by the elastic constants, negative formation energy and negative formation enthalpy. From the calculation, we know that Ca3SbP, Sr3SbP and Ba3SbP are direct bandgap semiconductors with bandgap values of 1.52 eV, 1.35 eV and 0.98 eV, respectively. Their energy loss and reflectivity are small in the visible light range, indicating that this kind of materials have small loss and reflected energy of light radiation. In addition, these materials have good light absorption ability in the range of ultraviolet and visible wavelengths. These calculated properties indicate that Ca3SbP, Sr3SbP and Ba3SbP are potential candidates for solar cells, detectors and sensors. 

Predicting the structural, elastic, electronic, and optical properties of anti-perovskites X3SbP (X = Ca, Sr, Ba) via first-principles

In this work, we employ density functional theory (DFT) calculations to systematically investigate the thermal and electronic transport properties, as well as the thermoelectric performance, of antiperovskite (APV) compounds within... 

Strong anharmonicity and medium-temperature thermoelectric efficiency in antiperovskites Ca3XN (X = P, As, Sb, Bi) compounds

Ferromagnetism induced by calcium vacancies in Ca3BiP anti-perovskite: An ab-initio calculation

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Ferromagnetism induced by calcium vacancies in Ca3BiP anti-perovskite: An ab-initio calculation