Pressure Induced Structural, Electronic and Optical Properties of Sc2CBr2 MXene Monolayer: A Density Functional Approach

被引：8

作者：

Modi, Nidhi ^{[1
]}

Naik, Yashasvi ^{[2
]}

Khengar, S. J. ^{[2
]}

Shah, D. B. ^{[1
]}

Thakor, P. B. ^{[2
]}

机构：

[1] Sir PT Sarvajanik Coll Sci, Dept Phys, Surat 395001, Gujarat, India

[2] Veer Narmad South Gujarat Univ, Dept Phys, Udhna Magdalla Rd, Surat 395007, Gujarat, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2024年 / 1232卷

关键词：

Surface functionalization; Density functional approach; 2D material; MXene; Pressure induced properties; Sc2CBr2; monolayer; MAX PHASES; EXFOLIATION; PERFORMANCE; TI; OH;

D O I：

10.1016/j.comptc.2024.114466

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Current study theoretically examines the pressure induced structural stability, modulation in bandgap, optical properties and work function of Sc2CBr2 monolayer. The phonon dispersion relation confirms kinetic stability of monolayer. The cohesive energy and the AIMD simulation confirm the energetic and thermal stability of monolayer. The formation energy of Sc2CBr2 monolayer for all the applied pressure is computed. Bandgap of Sc2CBr2 monolayer is 1.57 eV, decreases with increasing pressure. The semiconductor to metal phase transition occurs at 16 GPa pressures. The Work function of Sc2CBr2 monolayer is increased by 12.68 % under pressure up to 16 GPa. Optical properties under the influence of pressure are studied. Absorption shows redshift and reflective index increases up to 3.7 and reflectivity increase up to 34 % with 16 GPa pressure. Hence, Sc2CBr2 monolayer has the ability to tune its physical properties under pressure. The enhanced optical properties suggest its applications in the low dimensional optoelectronic devises

引用

页数：12

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