First-Principles Calculations to Investigate the Structural, Electronic, Optical, and Elastic Constants; Thermal Conductivity; Raman Scattering; Mulliken Population; and XPS Loss Features of Boron Nitride Polytypes

作者：Zhang, Zhongyong; Jiao, Yongjie; Karthikeyan, S. K. S. Saravana; Ramaraj, Sankar Ganesh^*; Zhang, Fuchun^*; Nguyen Dang, Nam; Qin, Xuesong^*; Liu, Xinghui^*

来源：Journal of Physical Chemistry C, 2023, 127(34): 17213-17230.

DOI：10.1021/acs.jpcc.3c04086

• RANDOM-PHASE-APPROXIMATION
• EPITAXIAL-GROWTH
• GRAPHENE
• BN
• MONOLAYER
• THERMODYNAMICS
• NANOTUBES
• EMISSION
• CRYSTALS
• MODES

Wesystematically studied the structural properties, energetics,charge density, electronic structure, optical properties, hardness,elastic anisotropy properties, mechanical properties, lattice dynamics,thermodynamics, thermal conductivity, Raman scattering, Mulliken population,and core-level X-ray photoelectron spectroscopic (XPS) loss featuresof boron nitride polytypes and implemented CAmbridge Serial TotalEnergy Package (CASTEP) code for first-principles calculations basedon density functional theory (DFT) along with generalized gradientapproximation (GGA) with Perdew-Burke-Ernzerhof (GGA-PBE)exchange-correlation potential. Our findings on structural parametersagree strongly with the experimental values, with an average errorof less than 1%. The acoustic Debye temperature of the boron nitride(BN) polytype is about 1680 K for h-B2N2, 1877 K for c-B4N4, and 1880K for w-B2N2. The specific heat capacities of h-B2N2, w-B2N2, andc-B4N4 are about 9.437, 7.895, and 3.91 J/(mol K) at 300 K, respectively.To identify significant features and understand the sensitivity ofBN polytypes, we estimate that the thermal conductivities for h-B2N2,w-B2N2, and c-B4N4 are 3.905, 10.156, and 22.038 W/(m K) at 300 K,respectively. The elastic constants state that the BN polytypes aremechanically stable and h-B2N2 has a strong anisotropy. The electronicstructures reveal that w-B2N2 has a direct band gap of 5.232 eV, whileh-B2N2 and c-B4N4 are wide- and indirect-band-gap semiconductors withband gaps of 4.329 and 4.530 eV, respectively. The maximum absorptioncoefficients in the investigated energy range are 538.50 and 513.66cm(-1) for c-B4N4 and w-B2N2, respectively. The spectraof the K-edge (1s) of the B and N sites have a sharp & pi;* anda broader & sigma;* in the energy region between 5 and 50 eV. Theseresults indicate that BN is a promising material for heat dissipationand has a lot of potential in the development of novel microelectronicdevices because of their low density, exceptional strength, high flexibilityand stretchability, good thermal stability, and excellent impermeability.

• 单位
  河北医科大学; 1