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Page 10 of 31 Shu et al. J. Mater. Inf. 2025, 5, 36 https://dx.doi.org/10.20517/jmi.2025.13

HT AND ML OF OPTOELECTRONIC MATERIALS
HT techniques of optoelectronic materials
HT computational screening has revolutionized the search for and optimization of materials in
optoelectronic applications, offering a rapid, cost-effective alternative to traditional experimental methods.
HT methods provide critical insights into the complex relationships between structural characteristics and
electronic properties by enabling the simulation and evaluation of large datasets. In recent years, HT
screening has shown great promise across various material classes, including two-dimensional (2D)
materials, perovskite materials, and traditional III-V semiconductors [114,115] . These materials exhibit excellent
optoelectronic properties and are widely applied in solar cells, light-emitting devices, photocatalytic, and
photodetectors, supporting advancements in renewable energy technologies [116-119] . With the integration of
ML and data-driven approaches, HT screening provides a powerful pathway for exploring these material
systems, uncovering novel compositions, and accelerating the rational design of next-generation
optoelectronic devices.

Exploring the potential of 2D materials for photocatalytic applications, Gao et al. applied HT computational
screening to identify 2D polar materials capable of efficient water splitting . Figure 3A shows a workflow
[120]
for HT inverse design of photocatalysts, with two main steps: Step 1 (Inverse Design) and Step 2 (HT DFT
Calculations). Step 1: Inverse design for 2D polar water-splitting photocatalyst candidates using C2DB
database materials. Key criteria include high stability, non-magnetism, out-of-plane polarity (dipz >
0.001 e·Å/unit cell), and a DFT-calculated band gap (0.1 to 2.5 eV). After filtering and manual selection, they
identified the candidate materials. Step 2: HT DFT calculations involve screening band alignment (E VBM <
-5.67 eV, E > -4.44 eV) and reaction free energy (ΔG , ΔG < 0). The final calculation confirmed that
OER
HER
CBM
the 2D polar materials are suitable for photocatalytic water splitting, and the schematic diagram of
photocatalytic water splitting is presented in Figure 3B. Under light irradiation, photogenerated electrons
and holes move in opposite directions under the action of the internal electric field and accumulate on
different surfaces. Energetically, electrons jump from the valence band (VB) to the conduction band (CB)
after photoexcitation, and the electrons and holes in the CB and VB catalyze hydrogen evolution reaction
(HER) and oxygen evolution reaction (OER), respectively. The blue and red bars represent the CB and VB,
while the dotted lines represent the CBM and VBM. The researchers finally identified specific materials with
optimal electronic properties for water splitting, where the inherent polar properties of the materials
promote charge separation, thereby improving photocatalytic efficiency. This study demonstrates the ability
of HT screening to identify promising candidate materials by evaluating electronic structure and energy
band arrangement, thereby advancing the field of photocatalytic materials for sustainable energy
production. Focusing on photovoltaic (PV) potential in materials typically overlooked for thin-film PV,
[121]
Kangsabanik et al. introduced a HT method to evaluate indirect bandgap semiconductors . Their study
developed a computationally efficient approach to model phonon-assisted absorption, a critical factor for
indirect bandgap materials. A schematic diagram of the method is illustrated in Figure 3C, including the
process of phonon-assisted optical absorption and the computational workflow for evaluating direct and
indirect bandgap semiconductor PV performance parameters. By simplifying the modeling process with Γ-
point phonons, they successfully screened 127 binary compounds, revealing 28 promising candidates, of
which 20 are indirect bandgap materials. These findings highlight previously untapped PV potential in
materials such as TiS , CdP , and BaP , which exhibit favorable properties, including low recombination
3
4
3
rates and high carrier mobility, essential for efficient charge separation and transport in PV devices. By
including phonon-assisted absorption calculations, Kangsabanik et al. broadened the scope of HT screening
to encompass more complex material classes, offering insight into the latent optoelectronic advantages of
indirect bandgap materials . Their work suggests that such materials, often overlooked, could significantly
[121]
expand the options for efficient, stable materials in thin-film PV, marking a new direction for sustainable
energy technology.