Enhancing the electronic and optical properties of (3-Ga 2 O 3: Effects of B-, N-, and B-N doping

To meet the demand for the future applications of the functional layers of inverted flexible perovskite solar cells, strain engineering of high performance formamidiniu based perovskite solar cells and high performance photodetectors, it is very important to reduce the width of the forbidden band appropriately for the third generation wide band gap semiconductor material. To reduce the band gap of (3-Ga2O3, the influence of B single doping, N single doping and B-N co-doping on the structural stability, electronic and optical properties of (3-Ga2O3 is studied by the first-principles method. Twelve doped sites are considered based on the structural symmetry. The result shows that the B single doping and B-N co-doping are thermodynamic stability in comparison to the N single doping. It is found that the forbidden band width of the parent (3-Ga2O3 is 1.947 eV. Importantly, the B single doping, N single doping and B-N co-doping weakens the band gap of the (3-Ga2O3. In particular, the calculated band gap of B-N co-doping is lower than that of the B single doping and N single doping. In addition, the reflection coefficient of the N-doping and B-N co-doping are larger at the region of infrared wavelengths. Finally, it is found that the B-N co-doping exhibits the greater visible light absorption and better optical storage in comparison to the B single doping and N single doping.