I am working on LiNbO3 (space group: 62-Pnma, orthorhombic with suitable lattice parameters) using DFT based CASTEP code. I found band gap zero eV. Now how me should handle it for different properties like tha optical, structural and electronic etc. Kindly guide.
Thanks in advance.
Regards
Shakeel Ahmad
The bandgap is the minimum energy to excite an electron in a bound state into a state to participate in conduction. That means the zero-gap material have conducts electrons like a metal
Hadi Jabbar Alagealy exactly sir but what are the applications of such compounds in which band gap is zero ?
The band gap in a semiconductor is the minimum energy required to excite an electron that is stuck in a bound state into a state in which it can participate in conduction. ... This unusual dispersion relationship makes graphene a zero-gap material, which conducts electrons like a metal.
Dear Shakeel Ahmad ,
I think you have to evaluate this material as metal by determining its free carrier concentration at room temperature. If the material is highly conductive then it will be highly reflecting like the metal. You can also assess its carrier mobility and then determine its conductivity. Also you can determine its work function.
Best wishes
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