Tin dioxide (SnO
2
) is one of the transparent conductive
oxides that has aroused the interest of researchers due to its wide
range of applications. SnO
2
exists in a variety of polymorphs
with different atomic structures and Sn–O connectivity. However,
there are no comprehensive studies on the physical and chemical properties
of SnO
2
polymorphs. For the first time, we investigated
the structural stability and ground-state properties of 20 polymorphs
in the sequence of experimental structures determined by density functional
theory. We used a systematic analytical method to determine the viability
of polymorphs for practical applications. Among the structurally stable
polymorphs,
Fm
3̅
m
,
I
4
1
/
amd
, and
Pnma-II
are dynamically unstable. As far as we know, no previous research
has investigated the electronic properties of SnO
2
polymorphs
from the hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06)
except
P
4
2
/
mnm
, with
calculated band gap values ranging from 2.15 to 3.35 eV. The dielectric
properties of the polymorphs have been reported, suggesting that SnO
2
polymorphs are also suitable for energy storage applications.
The bonding nature of the global minimum rutile structure is analyzed
from charge density, charge transfer, and electron localization function.
The
Imma
-SnO
2
polymorph is mechanically
unstable, while the remaining polymorphs met all stability criteria.
Further, we calculated Raman and IR spectra, elastic moduli, anisotropic
factors, and the direction-dependent elastic moduli of stable polymorphs.
Although there are many polymorphic forms of SnO
2
, rutile
is a promising candidate for many applications; however, we investigated
the feasibility of the remaining polymorphs for practical applications.