QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sumit2506 on August 25, 2014, 15:27

Title: Blue phosphorene
Post by: Sumit2506 on August 25, 2014, 15:27

Hello,

I am trying to make the structure of Blue phosphorene, but not getting it,
Please suggest how I can make it....

Thanks With Regards
Sumit

Title: Re: Blue phosphorene
Post by: zh on August 26, 2014, 02:51

You have to first dig out the crystal parameters (such as lattice constants, space group, Wyckoff positions of atoms) of bule phosphorene from literature by yourself. Based on these parameters, you can easily the build the crystal structure by using VNL or other tools (e.g., VESTA).  If you didn't know them, it is hard to build the structure.

Title: Re: Blue phosphorene
Post by: Sumit2506 on August 29, 2014, 08:04

Sir,

As Per "PRL 112, 176802(2014)"  blue phosphorene  have the graphene like structure, I have replaced all the carbon with phosphorous and adjust the bond length as given in this paper, But I didn't get the same result even using same computation parameters, Please suggest me if I am wrong.



Thanks with regards
Sumit

Title: Re: Blue phosphorene
Post by: zh on August 29, 2014, 09:06

The adjustment of bond length may be insufficient. You have to optimize the atomic positions and lattice constants simultaneously. Alternatively, it is better to contact the authors of that paper to clarify your questions.

Title: Re: Blue phosphorene
Post by: Anders Blom on August 29, 2014, 11:08

The structure of blue-P is definitely not graphene-like since the two sublattices are shifted vertically, i.e. the structure is not planar. It's much closer to silicene than graphene. These points are quite obvious and mentioned in the paper.