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.