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2D Material Properties
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2D Material Properties
Midwest Nano Infrastructure Corridor
ZrSe3 – Zirconium triselenide – Transition Metal Trichalcogenide (TMT)
Crystal Structure
ZrSe3 Crystal Structure
a
1
5.42 Å
a
2
3.74 Å
d
1
2.74 Å
d
2
2.76 Å
d
3
2.76 Å
d
4
2.88 Å
Bandstructure
ZrSe3 Brillouin Zone
ZrSe3 Band Plot (HSE)
PBE
HSE
Valence Band Maximum
-4.24 eV
-4.21 eV
Conduction Band Minimum
-3.96 eV
-3.26 eV
Band Gap
0.28 eV
0.95 eV