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Lead-based halide perovskites are emerging as the most promising class of materials for next generation optoelectronics. However, despite the enormous success of lead-halide perovskite solar cells, the issues of stability and toxicity are…

Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse correlation with high refractive…

We discovered that La-doped BaSnO3 with the perovskite structure has an unprecedentedly high mobility at room temperature while retaining its optical transparency. In single crystals, the mobility reached 320 cm^2(Vs)^-1 at a doping level…

Titanium based-perovskites have got surprising attraction due to their environmentfriendly photocatalysts behavior. The Rietveld refinement of X-ray diffraction (XRD) pattern authenticates the orthorhombic Pnma structure of Pr2MgTiO6 (PMT).…

Materials Science · Physics 2023-07-04 Moumin Rudra , T. K. Bhowmik , H. S. Tripathi , R. A. Kumar , R. Sutradhar , T. P. Sinha

Bismuth oxide (Bi$_2$O$_3$) is a polymorphic material of considerable technological interest, with applications spanning from heterogeneous catalysis to next-generation nanoelectronics. Despite its relevance, systematic investigations of…

Materials Science · Physics 2026-02-19 Alberto Turoldo , Marco Bianchi , Alessandro Baraldi , Silvano Lizzit

We screen a large chemical space of perovskite alloys for systems with the right properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric…

Materials Science · Physics 2015-06-17 Rickard Armiento , Boris Kozinsky , Geoffroy Hautier , Marco Fornari , Gerbrand Ceder

Transparent conductors-nearly an oxymoron-are in pressing demand, as ultra-thin-film technologies become ubiquitous commodities. As current solutions rely on non-abundant elements, perovskites such as SrVO3 and SrNbO3 have been suggested as…

Materials Science · Physics 2021-08-11 Liang Si , Josef Kaufmann , Jan M. Tomczak , Zhicheng Zhong , Karsten Held

Transparent conducting oxides (TCOs) are essential to many technologies including solar cells and transparent electronics. The search for high performance n- or p-type TCOs has mainly focused on materials offering transport through band…

Materials Science · Physics 2019-06-19 Guillaume Brunin , Gian-Marco Rignanese , Geoffroy Hautier

We discovered that perovskite (Ba,La)SnO3 can have excellent carrier mobility even though its band gap is large. The Hall mobility of Ba0.98La0.02SnO3 crystals with the n-type carrier concentration of \sim 8-10\times10 19 cm-3 is found to…

Materials Science · Physics 2015-06-04 X. Luo , Y. S. Oh , A. Sirenko , P. Gao , T. A. Tyson , K. Char , S-W. Cheong

Two-dimensional conjugated metal-organic frameworks (2D c-MOFs) are emerging as a unique class of 2D electronic materials. However, intrinsically semiconducting 2D c-MOFs with gaps in the Vis-NIR and high charge carrier mobility have been…

Lead-free halide double perovskites are promising alternatives to Pb-based semiconductors, but their discovery is challenging because structural formability, thermodynamic stability, band-gap placement, optical-transition strength,…

Transparent conducting oxides (TCOs) are essential components of optoelectronic devices and various materials have been explored for highly efficient TCOs having a combination of high transmittance and low sheet resistance. Here, we focus…

Materials Science · Physics 2023-08-08 Reiji Okada , Hiroto Isomura , Yoshiki J. Sato , Ryuji Okazaki , Masayuki Inoue , Shinya Yoshioka

2D semiconductors offer a promising pathway to replace silicon in next-generation electronics. Among their many advantages, 2D materials possess atomically-sharp surfaces and enable scaling the channel thickness down to the monolayer limit.…

Materials Science · Physics 2025-04-24 Viet-Anh Ha , Feliciano Giustino

While 2D materials have enormous potential for future device technologies, many challenges must be overcome before they can be deployed at an industrial scale. One of these challenges is identifying the right semiconductor/insulator…

Many semiconductors present weak or forbidden transitions at their fundamental band gaps, inducing a widened region of transparency. This occurs in high-performing n-type transparent conductors (TCs) such as Sn-doped In2O3 (ITO), however…

The discovery of double perovskites A2B(I)B(III)X6 (A=monovalent cation; B(I)/B(III) = metal cation; X = halogen) as Pb(II)-free alternatives has attracted widespread attention, making it possible to introduce d-block metal cations (e.g.,…

Materials Science · Physics 2019-10-15 Gang Tang , Zewen Xiao , Jiawang Hong

The quest to improve transparent conductors balances two key goals: increasing electrical conductivity and increasing optical transparency. To improve both simultaneously is hindered by the physical limitation that good metals with high…

A high-performance p-type transparent conductor (TC) does not yet exist, but could lead to advances in a wide range of optoelectronic applications and enable new architectures for, e.g., next-generation photovoltaic (PV) devices.…

Applied Physics · Physics 2024-07-03 Rachel Woods-Robinson , Monica Morales-Masis , Geoffroy Hautier , Andrea Crovetto

Density functional theory screening of the hybrid double perovskites (MA)2BIBiX6 (BI=K,Cu,Ag,Tl; X=Cl,Br,I) shows that systems with band gaps similar to those of the MAPbX3 lead compounds can be expected for BI=Cu,Ag,Tl. Motivated by these…

Materials Science · Physics 2016-11-10 Zeyu Deng , Fengxia Wei , Shijing Sun , Gregor Kieslich , Anthony K. Cheetham , Paul D. Bristowe

Organic-inorganic hybrid double perovskites have attracted increasing interest in the commercialization of lead-free and nontoxic perovskites due to their unique optoelectronic properties compared with inorganic perovskites. In this study,…

Applied Physics · Physics 2023-06-14 A. Johnson , B. A. Ikyo , T. J. Ikyumbur , F. Gbaorun , A. A. Nathan