Semiconductors with a chiral crystal structure in group IVB transition metal pernitrides

Abstract

Group IVB transition metal (TM) nitrides rarely exhibit semiconductor phase, except for TM3N4 (TM = Ti, Zr, and Hf) compounds. In this study, using the ab-initio calculations based on density...

Ambient-Condition Recoverable Polymeric N10 Discovered from the Predicted Zr-N Compounds

“…The NaCl-type ZrN with the superconducting properties has been reported in both theoretical and experimental studies. − It also exhibits the outstanding properties in respect of mechanics, electricity, and optics. − In a recent study, Yu et al predicted a series of thermodynamically stable Zr-N compounds (Zr 2 N, Zr 4 N 3 , Zr 6 N 5 , Zr 8 N 7 , Zr 15 N 16 , Zr 7 N 8 , and Zr 4 N 5 ) at ambient pressure . Up to now, only three stoichiometric ratios (ZrN 2 , ZrN 4 , ZrN 10 ) are studied in the nitrogen-rich region. ,− The systematic high pressure study on the nitrogen-rich region of the Zr-N system is vacant.…”

Pressure-induced novel ZrN4 semiconductor materials with high dielectric constants: a first-principles study

“…13 Although most TMN materials are metals, 8,14 c-TM 3 N 4 , g-TM 3 N 4 , o-Zr 3 N 4 , P3 1 21-TMN 2 , and P3 2 21-TMN 2 (TM = Ti, Zr, and Hf) have been shown to exhibit semiconductor properties. [15][16][17][18] Since the dielectric constants of c-Zr 3 N 4 (k = 8.37) 19 and o-Zr 3 N 4 (k = 10.23) 19 are significantly higher than that of SiO 2 (k = 3.90), 12 Zr 3 N 4 is considered to be a high-k material and plays a crucial role in the design of microelectronic devices. 19 Besides, the work function of a material depends not only on the nitrogen content in the system, but also on the crystal structure and volume of the material.…”

“…Increasing the nitrogen ratio and enhancing the hybridization of the Zr_d and N_p orbitals at the Fermi level may open the bandgap and generate semiconductor phases. For example, Xie et al 18 predicted two novel semiconductor phases in ZrN 2 with space groups of P3 1 21 and P3 2 21. Notably, similar to transition-metal tetraborides, [22][23][24][25] the 1 : 4 stoichiometry in the Zr-N system is experimentally possible due to the experimental appearance of diverse TMN 4 (TM = Mg, 26 Be, 27 and Fe 28,29 ) structures.…”