Unravelling NbSe2 single crystal: First principle insights, optical properties, synthesis and X-ray diffraction profile investigation

Mehul S. Dave , Ranjan Kr. Giri , Rajiv D. Vaidya , Kaushik R. Patel , Shivani R. Bharucha , Mitesh B. Solanki
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Abstract

Niobium diselenide (NbSe2) crystals were synthesized using the chemical vapour transport (CVT) technique. The Generalized Gradient Approximation (GGA) method was used in the density functional theory (DFT) calculation. The Perdew-Burke-Ernzerhof (PBE) pseudopotential function was utilised to emphasise the structural, electrical, elastic constant, and optical characteristics of the hexagonal P63/mmc symmetric structured crystalline phase of NbSe2. Additionally, the density of states (DOS) revealed that, at the Fermi level, the Nb (3d) states predominated, with the Se (5p) and Se (5 s) states playing a minor role. The band structure confirmed the crystal's metallic nature, which showed an overlap between the conduction and valence bands. Scherrer method, Williamson-Hall (WH) analysis, Size-Strain Plot (SSP), and Halder-Wagner (HW) plot utilising uniform deformation model (UDM), uniform stress deformation model (USDM), and uniform deformation energy density model (UDEDM) models were used to investigate the X-ray diffraction (XRD) profile. The crystallite size, inherent stress, strain, and energy density parameters were estimated. Optical microscopy and transmission electron microscopy (TEM) had both been used to study surface morphology.

揭秘 NbSe2 单晶:第一原理认识、光学特性、合成和 X 射线衍射剖面研究
利用化学气相传输(CVT)技术合成了二硒化铌(NbSe2)晶体。密度泛函理论(DFT)计算采用了广义梯度逼近(GGA)方法。利用 Perdew-Burke-Ernzerhof (PBE) 伪势函数强调了 NbSe2 六边形 P63/mmc 对称结构晶相的结构、电学、弹性常数和光学特性。此外,状态密度(DOS)显示,在费米级,铌(3d)态占主导地位,而硒(5p)和硒(5s)态则起次要作用。能带结构证实了该晶体的金属性质,它显示了导带和价带之间的重叠。利用均匀变形模型(UDM)、均匀应力变形模型(USDM)和均匀变形能量密度模型(UDEDM),采用舍勒法、威廉森-霍尔(WH)分析、尺寸-应变图(SSP)和哈尔德-瓦格纳(HW)图来研究 X 射线衍射(XRD)曲线。对晶体尺寸、固有应力、应变和能量密度参数进行了估算。光学显微镜和透射电子显微镜(TEM)都被用来研究表面形貌。
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