A new superior electronic properties Si allotrope for power electronic device applications

A new I −4 space group silicon allotrope is proposed in this paper. The electronics properties, mechanical properties and Ag(100)/I4Si(100) interface properties are studied using first principle calculations method. The results of the phonon show that I −4 Si is dynamically stable. Elastic constants reveal I −4 Si is dynamical stable. Electronics properties calculations reveal that the CBM and VBM of I −4 Si are at X and M point, which indicates that I −4 Si is an indirect band gap semiconductor with a high band gap of 1.95 eV. To satisfy the demands for fabricating electronic devices, the N-type doping, P-type doping and Ohmic contact are studied, too. The fermi energy level of N-type and P-type I −4 Si move into conduction band and valence band, respectively. The Schottky barrier of Ag/I-4 interface is 0.65 eV. Meanwhile, the current-voltage curve becomes highly symmetric, suggesting an Ohmic behavior of the Ag(100)/I4Si(100) interface. Critical breakdown field calculations results show that the critical breakdown field of I −4 Si is 9.05 × 10 5 V cm −1 , which is 3.02 times that of the diamond Si. Because band gap and critical breakdown field of I-4 Si are much greater than that of diamond Si, I-4 Si is potential electronic semiconductor material. Thus, I −4 Si can be applied in the field of modern power electronic device applications due to its superior electronic properties.