Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS2 (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations

被引:5
|
作者
Allal, Adel [1 ,2 ]
Halit, Mohamed [1 ]
Saib, Salima [3 ]
Luo, Wei [2 ]
Ahuja, Rajeev [2 ]
机构
[1] Univ Amar Telidji, Lab Phys Materiaux, BP 37G, Laghouat 03000, Algeria
[2] Uppsala Univ, Dept Phys & Astron, Mat Theory Div, Condensed Matter Theory Grp, Box 516, SE-75120 Uppsala, Sweden
[3] Univ Msila, Lab Mat Phys & Its Applicat, Msila 28000, Algeria
关键词
P-type transparent conducting materials; ABS(2); Phase diagram; First-principles study; Semiconductor; Structural stability; DENSITY-FUNCTIONAL THEORY; OPTOELECTRONIC PROPERTIES; MOLECULAR-DYNAMICS; THIN-FILMS; OXIDE; EFFICIENT; EXCITONS; PRESSURE; DATABASE; MOBILITY;
D O I
10.1016/j.mssp.2022.106936
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
Transparent conducting materials (TCMs) combine two exclusive properties, electrical conductivity and visible light transparency; which make them a unique class of materials. They are required in a wide range of applications in modern life ranging from touchscreen-based devices, flat panel displays, light-emitting diodes (LED), and solar cells. Most of the commercially and widely used TCMs are n-type, whereas the development of highperformance p-type TCMs remains an outstanding challenge in the actual time. Herein, using the newly developed SCAN meta-GGA and the hybrid HSE06 functionals, we have explored the structural stability and physical properties of not-yet-synthesized ternary materials CsScS2, CsYS2, and APmS(2) (A = Li, Na, K, Rb, Cs) to identify promising p-type TCMs. As result, the calculated formation energy, phase diagram and phonon dispersion curves confirm that these materials are thermodynamically stable and feasible to synthesize experimentally. All these materials, have large optical band gaps (larger than 3.4 eV), small hole effective masses (except for LiPmS2), and have no absorption and weak reflectivity of the visible light. Our work demonstrates that these compounds have suitable properties for p-type TCMs applications.
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页数:11
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