Tunable Transparent Conductors Based on SnO2: Theoretical and Experimental Studies of Codoping
ACS Omega, cilt.9, sa.50, ss.49674-49682, 2024 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 9 Sayı: 50
- Basım Tarihi: 2024
- Doi Numarası: 10.1021/acsomega.4c07860
- Dergi Adı: ACS Omega
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Directory of Open Access Journals
- Sayfa Sayıları: ss.49674-49682
- Yıldız Teknik Üniversitesi Adresli: Evet
Özet
Transparent conducting oxides (TCOs) are widely used in modern electronics because they have both high transmittance and good conductivity, which is beneficial for many applications such as light-emitting diodes. Tailoring electronic states and hence the conductive types by design is important for developing new materials with optimal properties for TCOs. SnO2, with a wide band gap, low cost, no toxins, and high stability, is a promising host material for TCOs. Here, we performed a set of hybrid-exchange density functional theory calculations on the two-element and three-element codoped SnO2 by using Sr, Ta, Al, Ga, V, and Nb, which were then validated by the relevant experimental works on SnO2. As predicted by the first-principles calculations, the controllability of the electronic states to be n- or p-type can be demonstrated experimentally by varying the relative doping concentration between donors (Ta/Nb) and acceptors (Al/Ga). One of the main advantages for these codoping methods is that the charge neutrality problem caused by the dopant can be circumvented. The thin films fabricated showed a low sheet resistance (down to ∼450 Ω/□) and a high optical transparency (above 80%). The combination of our calculations and experimental material fabrication and characterizations has shown a great potential for codoping SnO2 for (i) the efficient processing of the integrated circuit composed of both p-type and n-type transistors (using the same target precursors during the deposition) and (ii) a good lattice matching for p-n junctions. Most importantly, our calculations, supported by the experimental works, point to a promising route to accelerate the discovery process for the alternative cost-effective and high-performance indium-free TCOs using computational material design.