HfS3 – Hafnium trisulfide – Transition Metal Trichalcogenide (TMT)
Crystal Structure
a1 | 5.09 Å |
a2 | 3.58 Å |
d1 | 2.55 Å |
d2 | 2.60 Å |
d3 | 2.6 Å |
d4 | 2.68 Å |
Bandstructure
PBE | HSE | |
---|---|---|
Valence Band Maximum | -4.57 eV | -4.59 eV |
Conduction Band Minimum | -3.51 eV | -2.72 eV |
Band Gap | 1.06 eV | 1.87 eV |