Development of semiconducting ScN
Since the 1960s advances in electronic and optoelectronic device technologies have been
primarily orchestrated by III-V semiconductors, which have led to an age of consumer …
primarily orchestrated by III-V semiconductors, which have led to an age of consumer …
Valence electron concentration as an indicator for mechanical properties in rocksalt structure nitrides, carbides and carbonitrides
First-principles calculations are employed to determine the mechanical properties of rock-
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …
salt structure binary and ternary transition metal nitrides, carbides, and carbonitrides from …
A systematic first‐principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half‐Heusler ANiX (A Sc, Ti, Y, Zr, Hf; X …
This paper is the first to look at the structural, electronic, mechanical, optical, and
thermodynamic properties of the ANiX (A Sc, Ti, Y, Zr, Hf; X Bi, Sn) half‐Heusler (HH) …
thermodynamic properties of the ANiX (A Sc, Ti, Y, Zr, Hf; X Bi, Sn) half‐Heusler (HH) …
Hole Trap** by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study
We present a time-domain ab initio study of electron–hole recombination in pristine MAPbI3,
and compare it to the trap mediated recombination in MAPbI3 with the iodine interstitial …
and compare it to the trap mediated recombination in MAPbI3 with the iodine interstitial …
DFT study on the structural, mechanical, electronic, optical and thermodynamic properties of recently synthesized MAX Phase compounds A3InC2 (A= Zr, Hf) under …
Very recently the In-based MAX phases A 3 InC 2 (A= Zr, Hf) have received great attraction
for their exceptional physical properties. Here, the physical properties of A 3 InC 2 (A= Zr, Hf) …
for their exceptional physical properties. Here, the physical properties of A 3 InC 2 (A= Zr, Hf) …
Energetics of point defects in rocksalt structure transition metal nitrides: Thermodynamic reasons for deviations from stoichiometry
First principle calculations of point defect formation energies in group 3–6 transition metal
(Me) nitrides MeN x are employed to explain the thermodynamic reasons for the large …
(Me) nitrides MeN x are employed to explain the thermodynamic reasons for the large …
Transition-metal-nitride-based thin films as novel energy harvesting materials
The last few years have seen a rise in the interest in early transition-metal and rare-earth
nitrides, primarily based on ScN and CrN, for energy harvesting by thermoelectricity and …
nitrides, primarily based on ScN and CrN, for energy harvesting by thermoelectricity and …
ScGaN and ScAlN: emerging nitride materials
This review addresses the recent development and future prospects for Sc-based III-nitride
alloys in energy-efficient device applications. Wurtzite-structure ScAlN and ScGaN alloys are …
alloys in energy-efficient device applications. Wurtzite-structure ScAlN and ScGaN alloys are …
First-principles calculations of thermoelectric transport properties of quaternary and ternary bulk chalcogenide crystals
Chalcogenide crystals have a wide range of applications, especially as thermoelectric
materials for energy conversion. Thermoelectric materials can be used to generate an …
materials for energy conversion. Thermoelectric materials can be used to generate an …
Optical and transport measurement and first-principles determination of the ScN band gap
The electronic structure of scandium nitride is determined by combining results from optical
and electronic transport measurements with first-principles calculations. Hybrid functional …
and electronic transport measurements with first-principles calculations. Hybrid functional …