Comparative DFT study of pressure-induced physical properties in predicted V2PN and synthesized V2PC

IF 1.9 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2026-08-01 DOI:10.1140/epjb/s10051-026-01225-z

Istiak Ahmed, M. A. Hadi, F. Parvin, Khaledun Nahar Babi, F. N. Islam, Faridul Islam, Suravi Islam, Md. Sadequl Islam, A. K. M. A. Islam

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Abstract

This study presents a comprehensive density functional theory (DFT) investigation into the pressure-dependent physical properties of two MAX phase compounds: the predicted V₂PN and the synthesized V₂PC. Structural, mechanical, electronic, optical, and vibrational characteristics were analyzed up to 20 GPa. Both compounds exhibit mechanical and dynamical stability across the pressure range. V₂PN consistently demonstrates superior machinability and electrical conductivity compared to V₂PC. Elastic moduli reveal notable anisotropy, with V₂PC showing greater directional dependence at ambient pressure and irregular trends under compression. Optical analysis confirms strong absorption in the visible and ultraviolet regions, and a transition from metallic to dielectric behavior near \( \sim \) 26 eV. High infrared reflectivity (\( \sim \) 98%) and moderate, broadband reflectivity (\( \sim \) 55%) in the visible and near-UV ranges suggest their potential as solar heat-reducing coatings. These findings offer valuable insights into the tunable functionalities of V₂PX (X = C, N) MAX phases under pressure, paving the way for advanced applications in electronics, coatings, and energy systems.

Graphical abstract

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预测V2PN和合成V2PC压力诱导物理性质的DFT对比研究

本文采用密度泛函理论（DFT）研究了两种MAX相化合物的压力依赖性物理性质：预测的V2PN和合成的V2PC。结构、机械、电子、光学和振动特性分析高达20gpa。这两种化合物在整个压力范围内都表现出机械和动态稳定性。与V2PC相比，V2PN始终表现出优越的可加工性和导电性。弹性模量表现出显著的各向异性，其中V2PC在环境压力下表现出更大的方向依赖性，而在压缩下表现出不规则的趋势。光学分析证实了在可见光和紫外线区域的强吸收，以及在\( \sim \) 26 eV附近从金属到介电行为的转变。高红外反射率(\( \sim \) 98%) and moderate, broadband reflectivity (\( \sim \) 55%) in the visible and near-UV ranges suggest their potential as solar heat-reducing coatings. These findings offer valuable insights into the tunable functionalities of V2PX (X = C, N) MAX phases under pressure, paving the way for advanced applications in electronics, coatings, and energy systems.Graphical abstract

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