Abstract
First Principles calculations were performed on the cubic bulk and its (001) surface of CsPbBr3 to reveal its elastic, electronic and optoelectronic properties. The cubic bulk phase is investigated for its mechanical stability and bypasses its other structural phases. Various calculation schemes like GGA, GGA+SOC and the highly recommended modified Becke Johnson (mBJ) potential are applied. The electronic energy bandgap obtained from GGA, GGA+SOC and mBJ are found to be ∼1.89 eV, ∼1.52 eV and ∼2.25 eV, respectively for the bulk system. The result of mBJ is in close approximity with the available experimental results. The high optical spectra of absorption coefficient (α×107/cm) is observed in the energy range of 3–6 eV for both the bulk and the surface. These values of absorption coefficient surpass non-lead based cubic halides and zinc based organic-inorganic hybrids.