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 …
Crystal chemistry and thermoelectric transport of layered AM 2 X 2 compounds
Compounds that crystallize in the layered CaAl2Si2 structural pattern have rapidly emerged
as an exciting class of thermoelectric materials with attractive n-and p-type properties. More …
as an exciting class of thermoelectric materials with attractive n-and p-type properties. More …
Ligand-Hole in [SnI6] Unit and Origin of Band Gap in Photovoltaic Perovskite Variant Cs2SnI6
Cs2SnI6, a variant of perovskite CsSnI3, is gaining interest as a photovoltaic material. Based
on a simple ionic model, it is expected that Cs2SnI6 is composed of Cs+, I−, and Sn4+ ions …
on a simple ionic model, it is expected that Cs2SnI6 is composed of Cs+, I−, and Sn4+ ions …
Material design and optoelectronic properties of three-dimensional quadruple perovskite halides
YP Lin, S Hu, B Xia, KQ Fan, LK Gong… - The Journal of …, 2019 - ACS Publications
The discovery of new halide perovskite-type structures could favor the exploration of
optoelectronic materials, as in the case of double perovskites applied in solar cells, light …
optoelectronic materials, as in the case of double perovskites applied in solar cells, light …
Achieving Narrowed Bandgaps and Blue‐Light Excitability in Zero‐Dimensional Hybrid Metal Halide Phosphors via Introducing Cation–Cation Bonding
Zero‐dimensional (0D) hybrid metal halides, which consist of organic cations and isolated
inorganic metal halide anions, have emerged as phosphors with efficient broadband …
inorganic metal halide anions, have emerged as phosphors with efficient broadband …
Can Nitride Perovskites Provide the Same Superior Optoelectronic Properties as Lead Halide Perovskites?
Halide perovskites represented by lead halide perovskites have emerged as a class of star
materials for optoelectronic applications, particularly for solar cells, due to their superior …
materials for optoelectronic applications, particularly for solar cells, due to their superior …
First-Principles Study of Novel Two-Dimensional (C4H9NH3)2PbX4 Perovskites for Solar Cell Absorbers
Low-dimensional perovskites (A2BX4), in which the A cations are replaced by different
organic cations, may be used for photovoltaic applications. In this contribution, we …
organic cations, may be used for photovoltaic applications. In this contribution, we …
Two Polymorphs of BaZn2P2: Crystal Structures, Phase Transition, and Transport Properties
The novel α-BaZn2P2 structural polymorph has been synthesized and structurally
characterized for the first time. Its structure, elucidated from single crystal X-ray diffraction …
characterized for the first time. Its structure, elucidated from single crystal X-ray diffraction …
Discovering the desirable physical properties of arsenic compounds AB 2 As 2 and their alloys: a theoretical study
D Liu, H Peng, R Sa - Physical Chemistry Chemical Physics, 2022 - pubs.rsc.org
In the current study, the stability, elastic, electronic, and optical properties of AB2As2 (A= Ca,
Sr; B= Mg, Zn, Cd) and their alloys with a trigonal CaAl2Si2-type structure are thoroughly …
Sr; B= Mg, Zn, Cd) and their alloys with a trigonal CaAl2Si2-type structure are thoroughly …
[HTML][HTML] First-principles calculations to investigate structure and fundamental physical properties of BaM2As2 (M= Mg, Zn, Cd) and their alloys
D Liu, H Zeng, R Sa - Journal of Materials Research and Technology, 2023 - Elsevier
The energetic stability, elastic parameters, electronic structures, effective masses, and
optical properties of BaM 2 As 2 (M= Mg, Zn, Cd) and their alloys are revealed for the first …
optical properties of BaM 2 As 2 (M= Mg, Zn, Cd) and their alloys are revealed for the first …