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

[Display omitted] • Predicting the basic properties of anti-perovskites X 3 SbP (X = Ca, Sr, Ba) via first-principles. • Theoretical calculation shows that the three materials are stable. • The results show that they are potential solar cell materials, as well as photoelectric materials. In this study, the structure, elastic, electronic and optical properties of anti-perovskites X 3 SbP (X = Ca, Sr, Ba) are theoretically predicted by first-principles. The stability of X 3 SbP is confirmed by the elastic constants, negative formation energy and negative formation enthalpy. From the calculation, we know that Ca 3 SbP, Sr 3 SbP and Ba 3 SbP 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 Ca 3 SbP, Sr 3 SbP and Ba 3 SbP are potential candidates for solar cells, detectors and sensors. [ABSTRACT FROM AUTHOR]