First-principles prediction of a new class of photovoltaic materials: I-III-IV2-V4 phosphides

2012 ◽  
Vol 112 (5) ◽  
pp. 053102 ◽  
Author(s):  
Jiahong Ma ◽  
Shiyuan Lin ◽  
Guanghan Fan ◽  
Guangrui Yao ◽  
Yu-Jun Zhao
Keyword(s):  
First Principles ◽  
New Class ◽  
Photovoltaic Materials

scholarly journals Ethylammonium as an alternative cation for efficient perovskite solar cells from first-principles calculations

RSC Advances ◽  
2019 ◽  
Vol 9 (13) ◽  
pp. 7356-7361 ◽  
Author(s):  
Diwen Liu ◽  
Qiaohong Li ◽  
Kechen Wu
Keyword(s):  
Solar Cells ◽  
First Principles ◽  
Perovskite Solar Cells ◽  
First Principles Calculations ◽  
New Class ◽  
Photovoltaic Materials ◽  
Mixed Cation ◽  
Halide Perovskites ◽  
Lead Halide

Mixed-cation lead halide perovskites have emerged as a new class of promising photovoltaic materials for perovskite solar cells.

Tuning intrinsic ferromagnetic and anisotropic properties of the Janus VSeS monolayer

2020 ◽  
Vol 8 (38) ◽  
pp. 13286-13296
Author(s):  
Mahsa Abdollahi ◽  
Meysam Bagheri Tagani
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
First Principles ◽  
2D Materials ◽  
High Curie Temperature ◽  
First Principles Calculations ◽  
Ferromagnetic Properties ◽  
Anisotropic Properties ◽  
Electronic And Magnetic Properties ◽  
New Class

Motivated by the intrinsic ferromagnetic properties and high Curie temperature of V-based Janus dichalcogenide monolayers as a new class of 2D materials, we investigated the structural, electronic and magnetic properties of the Janus VSeS monolayer by first-principles calculations.

scholarly journals Copper halide diselenium: predicted two-dimensional materials with ultrahigh anisotropic carrier mobilities

RSC Advances ◽  
2020 ◽  
Vol 10 (14) ◽  
pp. 8016-8026 ◽  
Author(s):  
Fazel Shojaei ◽  
Maryam Azizi ◽  
Zabiollah Mahdavifar ◽  
Busheng Wang ◽  
Gilles Frapper
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Two Dimensional ◽  
Copper Halide ◽  
New Class ◽  
Two Dimensional Materials ◽  
Bonding Properties ◽  
High Carrier ◽  
Indirect Band Gap ◽  
Very High

The physical and bonding properties of a new class of two-dimensional materials – CuXSe2 (X = Cl, Br) – are investigated using first-principles methods. 2D CuXSe2 are indirect band gap and possess extremely anisotropic and very high carrier mobilities.

scholarly journals A New Class of Scandium Carbide Nanosheet

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Jing Wang ◽  
Tian-Tian Liu ◽  
Chen-Ling Li ◽  
Ying Liu
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Storage Capacity ◽  
Two Dimensional ◽  
Primitive Cell ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Average Binding Energy ◽  
New Class ◽  
Hydrogen Molecules

Abstract A new class of two-dimensional scandium carbide nanosheet has been identified by using first-principles density functional theory. It has a primitive cell of Sc3C10, in which there are two pentagonal carbon rings surrounded by one scandium octagon. Being as the precussor of Volleyballene Sc20C60 and ScC nanotubes, the Sc3C10 nanosheet is exceptionally stable. By rolling up this Sc3C10 sheet, a series of stable ScC nanotubes have been obtained. All the nanotubes studied have been found to be metallic. Furthermore, the hydrogen storage capacity of the ScC nanotubes has been explored. The calculated results show that one unit of the (0,3) ScC nanotube can adsorb a maximum of 51 hydrogen molecules, reaching up to a 6.25 wt% hydrogen gravimetric density with an average binding energy of 0.23 eV/H2.

scholarly journals A room-temperature ferroelectric semimetal

2019 ◽  
Vol 5 (7) ◽  
pp. eaax5080 ◽  
Author(s):  
Pankaj Sharma ◽  
Fei-Xiang Xiang ◽  
Ding-Fu Shao ◽  
Dawei Zhang ◽  
Evgeny Y. Tsymbal ◽  
...  
Keyword(s):  
First Principles ◽  
Electrical Transport ◽  
Room Temperature ◽  
Electric Polarization ◽  
First Principles Calculations ◽  
New Class ◽  
Weyl Semimetal ◽  
Ferroelectric Domain Structure ◽  
Ferroelectric Domains ◽  
Crystalline Metal

Coexistence of reversible polar distortions and metallicity leading to a ferroelectric metal, first suggested by Anderson and Blount in 1965, has so far remained elusive. Electrically switchable intrinsic electric polarization, together with the direct observation of ferroelectric domains, has not yet been realized in a bulk crystalline metal, although incomplete screening by mobile conduction charges should, in principle, be possible. Here, we provide evidence that native metallicity and ferroelectricity coexist in bulk crystalline van der Waals WTe2by means of electrical transport, nanoscale piezoresponse measurements, and first-principles calculations. We show that, despite being a Weyl semimetal, WTe2has switchable spontaneous polarization and a natural ferroelectric domain structure at room temperature. This new class of materials has tantalizing potential for functional nanoelectronics applications.

A new class of organic photovoltaic materials: poly(rod-coil) polymers having alternative conjugated and non-conjugated segments

2014 ◽  
Vol 50 (57) ◽  
pp. 7720-7722 ◽  
Author(s):  
Hong-Jiao Li ◽  
Jin-Tu Wang ◽  
Chong-Yu Mei ◽  
Wei-Shi Li
Keyword(s):  
Organic Photovoltaic ◽  
New Class ◽  
Photovoltaic Materials ◽  
Organic Photovoltaic Materials

A new class of organic photovoltaic donor materials, poly(rod-coil) polymers, has been proposed and studied.

Evidence for a new class of solids. First-principles study of K(Al13)

1996 ◽  
Vol 248 (3-4) ◽  
pp. 213-217 ◽  
Author(s):  
Feng Liu ◽  
Mark Mostoller ◽  
Theodore Kaplan ◽  
S.N. Khanna ◽  
P. Jena
Keyword(s):  
First Principles ◽  
New Class ◽  
First Principles Study

Photovoltaic poly(rod-coil) polymers based on benzodithiophene-centred A–D–A type conjugated segments and dicarboxylate-linked alkyl non-conjugated segments

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23300-23309 ◽  
Author(s):  
Xuan Xiang ◽  
Wei Shao ◽  
Long Liang ◽  
Xue-Qiang Chen ◽  
Fu-Gang Zhao ◽  
...  
Keyword(s):  
Conjugated Polymers ◽  
New Class ◽  
Photovoltaic Materials ◽  
Molecular Compounds

Different from the well-studied photovoltaic conjugated polymers and small molecular compounds, poly(rod-coil) polymers are emerging as a new class of photovoltaic materials.

scholarly journals Robust Spin-Gapless Behavior in the Newly Discovered Half Heusler Compound MnPK

Materials ◽  
2019 ◽  
Vol 12 (19) ◽  
pp. 3117 ◽  
Author(s):  
Jiaxue You ◽  
Jieting Cao ◽  
Rabah Khenata ◽  
Xiaotian Wang ◽  
Xunan Shen ◽  
...  
Keyword(s):  
First Principles ◽  
Experimental Studies ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Good Resistance ◽  
Heusler Compound ◽  
New Class ◽  
Hubbard U ◽  
Calculation Results ◽  
Spin Gapless Semiconductors

Spin gapless semiconductors have aroused high research interest since their discovery and a lot of effort has been exerted on their exploration, in terms of both theoretical calculation and experimental verification. Among different spin gapless materials, Heusler compounds stand out thanks to their high Curie temperature and highly diverse compositions. Especially, both theoretical and experimental studies have reported the presence of spin gapless properties in this kind of material. Recently, a new class of d0 − d Dirac half Heusler compound was introduced by Davatolhagh et al. and Dirac, and spin gapless semiconductivity has been successfully predicted in MnPK. To further expand the research in this direction, we conducted a systematical investigation on the spin gapless behavior of MnPK with both generalized gradient approximation (GGA) and GGA + Hubbard U methods under both uniform and tetragonal strain conditions by first principles calculation. Results show the spin gapless behavior in this material as revealed previously. Different Hubbard U values have been considered and they mainly affect the band structure in the spin-down channel while the spin gapless feature in the spin-up direction is maintained. The obtained lattice constant is very well consistent with a previous study. More importantly, it is found that the spin gapless property of MnPK shows good resistance for both uniform and tetragonal strains, and this robustness is very rare in the reported studies and can be extremely interesting and practical for the final end application. This study elaborates the electronic and magnetic properties of the half Heusler compound MnPK under uniform and tetragonal strain conditions, and the obtained results can give a very valuable reference for related research works, or even further motivate the experimental synthesis of the relative material.

First-principles properties of organic polymer photovoltaic materials

2007 ◽  
Vol 107 (15) ◽  
pp. 3120-3125 ◽  
Author(s):  
T. Jayasekera ◽  
M. S. Monigold ◽  
S. L. Elizondo ◽  
J. W. Mintmire
Keyword(s):  
First Principles ◽  
Organic Polymer ◽  
Photovoltaic Materials
Sign in / Sign up

Export Citation Format

Share Document