Table 3 Main results of Bayesian inference analysis targeting Rashba parameter, Zeeman spin splitting, and band gap.

From: High-throughput inverse design and Bayesian optimization of functionalities: spin splitting in two-dimensional compounds

Target property

Bottom limit

Structural cluster

Cations

Anions

Zeeman spin splitting

100 meV

Buckled Honeycomb AB

T-TMDC MXY Janus

H-TMDC

H-TMDC MXY Janus

Bi, Sb, As, Ir, Hf

I,

Te

Rashba/Dresselhaus spin splitting

100 meV

T-TMDC MXY Janus

Buckled Hexagonal AB

H-TMDC alloys

Bi, Sb, As,

W, Mo, Cr

Te, Se

Rashba parameter

1.0 eV.Å

T-TMDC MXY Janus

H-TMDC alloys

Bi, Sb,

W, Mo, Cr

Te, Se

Band gap

2.0 eV

AB3-c19

Tetracoordinated MX2

Buckled Hexagonal AB

H-TMDC

Mg, Ca, Sr, Ba,

Y,

Cd, Zn

F, Cl, Br,

N

  1. The bottom limit sets the value from which materials are classified as optimal. The following columns show the Crystal structures, cations, and anions which the Bayesian inference indicates as optimal characteristics for optimal target properties.
Back to article page