Tight binding s-orbital for 2D binary compound

In summary, the speaker is new to the forum and needs help with a question regarding a 2D binary compound AB in a rocksalt structure. They are asked to consider a single s-orbital on each atom and nearest neighbor hopping integrals between pairs of atomic types, neglecting overlap. They need to write a system of equations in the tight binding approximation, in terms of the hopping integrals and lattice constant. The speaker is preparing for an exam and has a question about specifying a primitive cell for the rocksalt structure, but later figures it out with the help of a physicist. The primitive cell will contain 1 atom of A and 1 atom of B, and the atomic orbitals can be expressed in terms of Bloch
  • #1
Braggplane
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Hi guys! I'm new to the forum, i hope you can help me with this trouble! it really is important =D

i have a 2D binary compound AB (made of one of the 100 family of planes of a rocksalt structure) and i am asked to "consider a single s-orbital on each atom (atomic energies Ea,Eb) and nearest neighbor hopping integrals between pairs of each of the atomic types (AA,BB,AB), neglecting overlap. Write the system of equations that one should solve in the tight binding approssimation, in terms of the hopping integrals (AA,BB,AB) and a (lattice constant)."

i have to discss that problem with my professor for the exam so please help me :S
 
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  • #2
Do you have any concrete question? Can you specify a primitive cell for the rocksalt structure?
 
  • #3
DrDu said:
Do you have any concrete question? Can you specify a primitive cell for the rocksalt structure?

You can specify a triangular lattice with a one atom basis or a square lattice with a basis it makes no difference but i don't know how to to write the system of equations, because i know how to apply tight binding on elemental solids, it's a trouble with a binary compound
 
  • #4
Your primitive cell will contain 1 atom of A and one of B. You can express your atomic orbitals in terms of Bloch functions. If you do this, you should get a 2x2 matrix eigenvalue equation for each wavevector k.
 
  • #5
DrDu said:
Your primitive cell will contain 1 atom of A and one of B. You can express your atomic orbitals in terms of Bloch functions. If you do this, you should get a 2x2 matrix eigenvalue equation for each wavevector k.
Thanks DrDu, i was now with a phisicist and we figured out indeed this way! (i am an engineer XD)
 

1. What is a tight binding s-orbital for 2D binary compound?

A tight binding s-orbital for 2D binary compound refers to the overlapping of s-orbitals of atoms in a two-dimensional binary compound, resulting in a strong bonding between the atoms. This type of bonding is commonly observed in materials such as graphene and transition metal dichalcogenides.

2. How does a tight binding s-orbital contribute to the properties of a 2D binary compound?

The tight binding s-orbital plays a crucial role in determining the electronic and structural properties of a 2D binary compound. It affects the band structure, electronic transport, and mechanical properties of the material. The strength of the tight binding s-orbital also determines the stability and reactivity of the compound.

3. Can the tight binding s-orbital be modified in a 2D binary compound?

Yes, the tight binding s-orbital can be modified by changing the type or number of atoms present in the 2D binary compound. This can be achieved through doping or alloying, which can alter the electronic and mechanical properties of the material. Additionally, external stimuli such as strain or electric field can also modify the tight binding s-orbital.

4. How is the tight binding s-orbital different from other types of bonding?

The tight binding s-orbital is a type of covalent bonding, where electrons are shared between atoms. This is different from ionic bonding, where electrons are transferred from one atom to another, and metallic bonding, where electrons are delocalized among a sea of atoms. The tight binding s-orbital is also stronger than weaker types of bonding, such as van der Waals forces.

5. What are the potential applications of 2D binary compounds with tight binding s-orbitals?

2D binary compounds with tight binding s-orbitals have a wide range of potential applications in fields such as electronics, optoelectronics, energy storage, and catalysis. The unique properties of these materials, such as high electrical conductivity, mechanical flexibility, and tunable bandgap, make them promising candidates for next-generation technologies.

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