Abstract

The electronic and optical properties of the newly synthesized molybdenum dinitride (MoN2) in the hypothetical 2H structure analogous to MoS2 is investigated using the density functional theory (DFT) full potential linearized augmented plane wave (FP-LAPW) method and the modified Becke–Johnson (mBJ) approximation. The aim is to investigate the optoelectronic properties of this compound for potential optical sensing applications and compare with the capabilities of MoS2 in this field. As compared to MoS2, which is a semiconductor, MoN2 is found to be a semi metal from the band structure plots. The dielectric function, optical conductivity and the optical constants, namely, the refractive index, the reflectivity, the extinction and absorption coefficients, are evaluated and compared with those of MoS2 and discussed with reference to the sensing performance.

Highlights

  • The high potential of transition metal dichalcogenides (TMD) for electronic, sensing, photonic and thermoelectric device applications has been exploited this past decade, and especially MoS2, a prototype TMD material, has shown a lot of promise [1,2,3]

  • Interest in TM nitrides has been rekindled because they exhibit a number of unique and advanced catalytic properties for photo and electrochemical catalysis [7,8]

  • The search for layered nitrogen rich TM nitrides, those of the MoS2 type, led to the recent synthesis and discovery of 3R-MoN2, which has the rhombohedral MoS2 structure [9]. It was synthesized through a high P-T route of solid-state ion exchange and has shown great potential for applications in catalysis and hydrogenation

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Summary

Introduction

The high potential of transition metal dichalcogenides (TMD) for electronic, sensing, photonic and thermoelectric device applications has been exploited this past decade, and especially MoS2, a prototype TMD material, has shown a lot of promise [1,2,3] It has been studied and characterized extensively for structural, electronic, optical and transport properties both in bulk and in the 2D limit [4,5,6]. The search for layered nitrogen rich TM nitrides, those of the MoS2 type, led to the recent synthesis and discovery of 3R-MoN2, which has the rhombohedral MoS2 structure [9] It was synthesized through a high P-T route of solid-state ion exchange and has shown great potential for applications in catalysis and hydrogenation.

Calculation Details
Structural and Electronic
Conclusions
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