[HTML][HTML] Siesta: Recent developments and applications

A García, N Papior, A Akhtar, E Artacho… - The Journal of …, 2020 - pubs.aip.org
A review of the present status, recent enhancements, and applicability of the S iesta program
is presented. Since its debut in the mid-1990s, S iesta's flexibility, efficiency, and free …

Heterogenisation of polyoxometalates and other metal-based complexes in metal–organic frameworks: from synthesis to characterisation and applications in catalysis

P Mialane, C Mellot-Draznieks, P Gairola… - Chemical Society …, 2021 - pubs.rsc.org
The last few years have seen huge growing interest in the heterogenisation of molecular
catalysts since it allows combining the advantages of homogeneous and heterogeneous …

Atomic-scale control of graphene magnetism by using hydrogen atoms

H González-Herrero, JM Gómez-Rodríguez, P Mallet… - Science, 2016 - science.org
Isolated hydrogen atoms absorbed on graphene are predicted to induce magnetic moments.
Here we demonstrate that the adsorption of a single hydrogen atom on graphene induces a …

Achieving Selective and Efficient Electrocatalytic Activity for CO2 Reduction Using Immobilized Silver Nanoparticles

C Kim, HS Jeon, T Eom, MS Jee, H Kim… - Journal of the …, 2015 - ACS Publications
Selective electrochemical reduction of CO2 is one of the most sought-after processes
because of the potential to convert a harmful greenhouse gas to a useful chemical. We have …

Hybrid passivated colloidal quantum dot solids

AH Ip, SM Thon, S Hoogland, O Voznyy… - Nature …, 2012 - nature.com
Colloidal quantum dot (CQD) films allow large-area solution processing and bandgap tuning
through the quantum size effect,,,,,. However, the high ratio of surface area to volume makes …

Gas sensor based on MoS2 monolayer

A Shokri, N Salami - Sensors and Actuators B: Chemical, 2016 - Elsevier
We investigate the electronic and transport properties of a MoS 2 monolayer transducer with
some simple gas molecules, such as CO, CO 2 and NO to explore theoretically sensing …

NH2CHNH2PbI3: An Alternative Organolead Iodide Perovskite Sensitizer for Mesoscopic Solar Cells

S Pang, H Hu, J Zhang, S Lv, Y Yu, F Wei… - Chemistry of …, 2014 - ACS Publications
A new nearly cubic NH2CH NH2PbI3 (FAPbI3) perovskite was synthesized for the
mesoscopic solar cells. The measured band gap of bulk FAPbI3 is 1.43 eV and it is therefore …

Graphene-analogous low-dimensional materials

Q Tang, Z Zhou - Progress in materials science, 2013 - Elsevier
Graphene, an atomic monolayer of carbon atoms in a honeycomb lattice realized in 2004,
has rapidly risen as the hottest star in materials science due to its exceptional properties …

[HTML][HTML] MAPbI3 and FAPbI3 perovskites as solar cells: Case study on structural, electrical and optical properties

FF Targhi, YS Jalili, F Kanjouri - Results in physics, 2018 - Elsevier
Recently, hybrid organic-inorganic perovskite (HOIP) solar cells with AMX 3-perovskite-
based photovoltaics have opened up a new paradigm in solar cell fabrication. Among …

Electronic structure of transition metal dichalcogenides monolayers 1H-MX2 (M = Mo, W; X = S, Se, Te) from ab-initio theory: new direct band gap semiconductors

A Kumar, PK Ahluwalia - The European Physical Journal B, 2012 - Springer
We report first principles calculations of the electronic structure of monolayer 1H-MX 2 (M=
Mo, W; X= S, Se, Te), using the pseudopotential and numerical atomic orbital basis sets …