Disorder-robust bands from anisotropic orbitals in a coordination polymer semiconductor

Area of Science:

• Solid-state physics
• Materials science
• Computational chemistry

Background:

• Structural disorder's impact on electronic properties is not well understood.
• Spatially isotropic orbitals are generally believed to confer robustness against disorder.

Purpose of the Study:

• Investigate the effect of thermal disorder on electronic properties of coordination polymer semiconductors.
• Examine the role of orbital anisotropy in disorder robustness.

Main Methods:

• First-principles calculations
• Tight-binding method
• Stochastic network modeling

Main Results:

• Occupied bands in β-copper(I) thiocyanate exhibit minimal fluctuation under thermal disorder, despite being composed of anisotropic d-orbitals.
• Orbital alignment leads to strong inverse statistical correlations between orbital distances.
• These correlations confer robustness against random distance fluctuations.

Conclusions:

• Disorder-robust electronic properties are achievable with anisotropic orbitals.
• Demonstrates a specific mechanism for disorder robustness in coordination polymers.
• Provides a validated approach for treating thermal disorder in electronic structure calculations using averaging methods.