Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS(2) (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculationsShow others and affiliations
2022 (English)In: Materials Science in Semiconductor Processing, ISSN 1369-8001, E-ISSN 1873-4081, Vol. 150, article id 106936Article in journal (Refereed) Published
Abstract [en]
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.
Place, publisher, year, edition, pages
Elsevier BV Elsevier, 2022. Vol. 150, article id 106936
Keywords [en]
P-type transparent conducting materials, ABS(2), Phase diagram, First-principles study, Semiconductor, Structural stability
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-481773DOI: 10.1016/j.mssp.2022.106936ISI: 000826432100001OAI: oai:DiVA.org:uu-481773DiVA, id: diva2:1687818
2022-08-162022-08-162024-01-15Bibliographically approved