Vibrational properties and defect structures for hydrogen trapped near impurities in β-Ga₂O₃

Portoff et al.[1] and Venzie et al.[2] have extended earlier studies[3-4] of the vibrational properties and related structures of defects in β-Ga₂O₃ that involve hydrogen trapped at a Ga(1) vacancy to include impurity donor- and acceptor-related defects that contain hydrogen. In addition to their thermal properties and frequencies, the polarization properties of these defects in this monoclinic system provide important clues as to their structures[1,2,5,6].  We are using the hybrid DFT CRYSTAL17 code[7] to assess candidates for these donor (such as Si, Ge) and acceptor (such as Fe, Mg, Ca) complexes within the constraints established by their observed properties.

[1] A. Portoff et al., this meeting.

[2] A. Venzie et al., this meeting.

[3] P. Weiser et al., Appl. Phys. Lett. 112, 232104 (2018).

[4] Y. Qin et al., ECS J. Solid State Sci. Technol. 8, Q3103 (2019).

[5] A. Portoff et al., J. Appl. Phys. 127, 055702 (2020).

[6] A. Venzie et al.,Appl. Phys. Lett. 119, 062109 (2021).

[7] R. Dovesi et al., WIREs Comput. Mol. Sci., e1360 (2018).