Design and exploration of semiconductors from first principles: A review of recent advances
Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
Can Pb-free halide double perovskites support high-efficiency solar cells?
The methylammonium lead halides have become champion photoactive semiconductors for
solar cell applications; however, issues still remain with respect to chemical instability and …
solar cell applications; however, issues still remain with respect to chemical instability and …
Toward the development and deployment of large-scale carbon dioxide capture and conversion processes
In light of the depletion of fossil fuels and the increased daily requirements for liquid fuels
and chemicals, CO2 should indeed be regarded as a valuable C1 additional feedstock for …
and chemicals, CO2 should indeed be regarded as a valuable C1 additional feedstock for …
High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers
The solar absorber is a key component in a solar cell as it captures photons and converts
them into electron–hole pairs. Its efficiency is driven by the carrier lifetime and the latter is …
them into electron–hole pairs. Its efficiency is driven by the carrier lifetime and the latter is …
[PDF][PDF] Structural, electronic, and optoelectronic properties of XYZ2 (X= Zn, Cd; Y= Si, Sn; Z= pnicogens) Chalcopyrite compounds: First-principles calculations
O Jabbar, AH Reshak - Exp. Theor. Nanotechnol, 2023 - researchgate.net
Structural, optoelectronic and electronic characteristics of the semiconductor chalcopyrite
XYZ2 (X= Zn, Cd; Y= Si, Sn; Z= P) are predicted using first-principleS calculations. The (PBE …
XYZ2 (X= Zn, Cd; Y= Si, Sn; Z= P) are predicted using first-principleS calculations. The (PBE …
Strain Engineering of the Pentagonal PtSiTe Monolayer for Enhanced Photovoltaic and Thermoelectric Efficiency: A First-Principles Investigation
Recently, there has been a significant interest in the theoretical exploration of stable two-
dimensional (2D) polar transition metal monolayers, which exhibit intriguing piezoelectric …
dimensional (2D) polar transition metal monolayers, which exhibit intriguing piezoelectric …
Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment
Computational approaches using theoretical calculations and data scientific methods have
become increasingly important in materials science and technology, with the development of …
become increasingly important in materials science and technology, with the development of …
Selection metric for photovoltaic materials screening based on detailed-balance analysis
The success of recently discovered absorber materials for photovoltaic applications has
been generating increasing interest in systematic materials screening over the last years …
been generating increasing interest in systematic materials screening over the last years …
First-principles analysis of the spectroscopic limited maximum efficiency of photovoltaic absorber layers for CuAu-like chalcogenides and silicon
M Bercx, N Sarmadian, R Saniz, B Partoens… - Physical Chemistry …, 2016 - pubs.rsc.org
Chalcopyrite semiconductors are of considerable interest for application as absorber layers
in thin-film photovoltaic cells. When growing films of these compounds, however, they are …
in thin-film photovoltaic cells. When growing films of these compounds, however, they are …
Insights into the relationship between ferroelectric and photovoltaic properties in CsGeI 3 for solar energy conversion
Materials such as oxide and halide perovskites that simultaneously exhibit spontaneous
polarization and absorption of visible light are called photoferroelectrics. They hold great …
polarization and absorption of visible light are called photoferroelectrics. They hold great …