Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Self-compensation in phosphorus-doped CdTe   We investigate the self-compensation mechanism in phosphorus-doped CdTe. The
formation energies, charge transition levels, and defects states of several
P-related point defects susceptible to cause self-compensation are addressed by
first-principles calculations. Moreover, we assess the in uence of the
spin-orbit coupling and supercell-size effects on the stability of AX centers
donors, which are believed to be responsible for most of the self-compensation.
We report an improved result for the lowest-energy configuration of the P
interstitial (P$_\text{i}$) and find that the self-compensation mechanism is
not due to the formation of AX centers. Under Te-rich growth conditions,
(P$_\text{i}$) exhibits a formation energy lower than the substitutional
acceptor (P$_\text{Te}$) when the Fermi level is near the valence band, acting
as compensating donor. While, for Cd-rich growth conditions, our results
suggest that p-type doping is limited by the formation of
(P$_\text{Te}$-V$_\text{Te}$) complexes.

32
The categories of this paper are: atom-ph
25
The categories of this paper are: patt-sol
8
The categories of this paper are: hep-ex
34
The categories of this paper are: chem-ph
22
The categories of this paper are: chao-dyn
12
The categories of this paper are: nucl-th
20
The categories of this paper are: acc-phys
9
The categories of this paper are: nlin
35
The categories of this paper are: mtrl-th
6
The categories of this paper are: astro-ph
33
The categories of this paper are: plasm-ph
26
The categories of this paper are: bayes-an
2
The categories of this paper are: math
18
The categories of this paper are: econ
17
The categories of this paper are: q-fin
28
The categories of this paper are: alg-geom